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Chemistry

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Also known as: 96702-03-3, L-ectoine, (s)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid, Thp(b), 7gxz3858ry, (s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Molecular Formula
C6H10N2O2
Molecular Weight
142.16  g/mol
InChI Key
WQXNXVUDBPYKBA-YFKPBYRVSA-N
FDA UNII
7GXZ3858RY

Ectoine
Ectoine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
1 2D Structure

Ectoine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
2.1.2 InChI
InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
2.1.3 InChI Key
WQXNXVUDBPYKBA-YFKPBYRVSA-N
2.1.4 Canonical SMILES
CC1=NCCC(N1)C(=O)O
2.1.5 Isomeric SMILES
CC1=NCC[C@H](N1)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
7GXZ3858RY
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

2. Ectoin

2.3.2 Depositor-Supplied Synonyms

1. 96702-03-3

2. L-ectoine

3. (s)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

4. Thp(b)

5. 7gxz3858ry

6. (s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

7. Chebi:27592

8. (4s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

9. (6s)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic Acid

10. (s)-2-methyl- 1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

11. Ectoin

12. (+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

13. Smr000127407

14. Ectoine, Primary Pharmaceutical Reference Standard

15. Unii-7gxz3858ry

16. Mfcd03419286

17. Nsc-614616

18. (4s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate

19. 4cs

20. Ectoine, Osmoprotectant

21. Ectoin [inci]

22. Ectoine [mi]

23. 4-pyrimidinecarboxylicacid, 3,4,5,6-tetrahydro-2-methyl-, (4s)-

24. Ectoine [who-dd]

25. Schembl93532

26. Us9138393, Ectoine

27. Us9144538, Ectoine

28. Mls001332487

29. Mls001332488

30. Chembl1230264

31. Dtxsid50869280

32. Bdbm181140

33. Ectoine, >=95.0% (hplc)

34. (4s)-3,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

35. Ex-a1678

36. Zinc1612568

37. 4-pyrimidinecarboxylic Acid, 1,4,5,6-tetrahydro-2-methyl-, (4s)-

38. S5591

39. Akos006348056

40. Ccg-266161

41. Ds-3343

42. Nsc 614616

43. Ac-33942

44. Hy-107784

45. Cs-0030647

46. E1372

47. C06231

48. I11596

49. Q414414

50. (s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimi-dinecarboxylic Acid

51. (s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

52. (6s)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate

53. 4-pyrimidinecarboxylic Acid, 1,4,5,6-tetrahydro-2-methyl-, (+)-

54. Ectoine (2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid)

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 142.16 g/mol
Molecular Formula C6H10N2O2
XLogP3-0.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass142.074227566 g/mol
Monoisotopic Mass142.074227566 g/mol
Topological Polar Surface Area61.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity177
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API SUPPLIERS

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01

Bloomage Biotechnology Corp., Ltd

China

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02

Shandong Freda Biotechnology

China

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

BioFlorida Conference
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Shandong Freda Biotechnology

China

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

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Anhui HaiKang Pharmaceutical

China

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04

Bitop AG

Germany

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Bitop AG

Germany

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SBS Genetech

China

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BioFlorida Conference
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SBS Genetech

China

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

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06

Jin Dun Medical

China

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API Reference Price

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MOSESROAD, WORLI,"},{"dataSource":"API Import","activeIngredients":"","year":"2021","qtr":"Q4","strtotime":1633631400,"product":"RONACARE ECTOIN 8 PCS X 5 KG","address":"8TH FLOOR, GODREJ ONE, GODREJ COMPOUND,VIKHROLI EAST Conta","city":"MUMBAI","supplier":"MERCK GROUP","supplierCountry":"GERMANY","foreign_port":"NA","customer":"MERCK PERFORMANCE MATERIALS PRIVATE LIMITED","customerCountry":"INDIA","quantity":"40.00","actualQuantity":"40","unit":"KGS","unitRateFc":"67910.7","totalValueFC":"36493","currency":"INR","unitRateINR":"68344","date":"08-Oct-2021","totalValueINR":"2733760.47","totalValueInUsd":"36493","indian_port":"BOMBAY AIR","hs_no":"29335990","bill_no":"5759311","productDescription":"API","marketType":"REGULATED MARKET","country":"GERMANY","selfForZScoreResived":"Pharma Grade","supplierPort":"NA","supplierAddress":"","customerAddress":"8TH FLOOR, GODREJ ONE, GODREJ COMPOUND,VIKHROLI EAST Conta"},{"dataSource":"API Import","activeIngredients":"","year":"2023","qtr":"Q2","strtotime":1682361000,"product":"RONACARE ECTOIN 5PCS X 1KG","address":"8TH FLOOR, GODREJ ONE, GODREJ COMPOUND,VIKHROLI EAST Conta","city":"MUMBAI","supplier":"MERCK ELECTRONICS KGAA","supplierCountry":"GERMANY","foreign_port":"NA","customer":"MERCK PERFORMANCE MATERIALS PRIVATE LIMITED","customerCountry":"INDIA","quantity":"5.00","actualQuantity":"5","unit":"KGS","unitRateFc":"73226.7","totalValueFC":"4491.8","currency":"INR","unitRateINR":"73624.5","date":"25-Apr-2023","totalValueINR":"368122.35","totalValueInUsd":"4491.8","indian_port":"JNPT","hs_no":"29335990","bill_no":"5667230","productDescription":"API","marketType":"REGULATED MARKET","country":"GERMANY","selfForZScoreResived":"Pharma Grade","supplierPort":"NA","supplierAddress":"","customerAddress":"8TH FLOOR, GODREJ ONE, GODREJ COMPOUND,VIKHROLI EAST Conta"},{"dataSource":"API Import","activeIngredients":"","year":"2023","qtr":"Q2","strtotime":1683829800,"product":"RONACARE ECTOIN 2PCS X 5KG","address":"RAVINDRA ANNEXE, 194, CHURCHGATE RECLAMATION","city":"MUMBAI","supplier":"MERCK ELECTRONICS KGAA","supplierCountry":"GERMANY","foreign_port":"HAMBURG","customer":"MERCK PERFORMANCE MATERIALS PRIVATE LIMITED","customerCountry":"INDIA","quantity":"10.00","actualQuantity":"10","unit":"KGS","unitRateFc":"66871.7","totalValueFC":"8194.1","currency":"INR","unitRateINR":"67424.7","date":"12-May-2023","totalValueINR":"674246.87","totalValueInUsd":"8194.1","indian_port":"JNPT","hs_no":"29335990","bill_no":"0","productDescription":"API","marketType":"REGULATED MARKET","country":"Germany","selfForZScoreResived":"Pharma Grade","supplierPort":"HAMBURG","supplierAddress":"","customerAddress":"RAVINDRA ANNEXE, 194, CHURCHGATE RECLAMATION"},{"dataSource":"API Import","activeIngredients":"","year":"2024","qtr":"Q2","strtotime":1713983400,"product":"ECTOINE (INVOICE NO.X-PH1-TR-13-20240328-01 DT.16\/04\/2024) (ORGANIC CHEMICAL)","address":"NEELAM CENTRE, B WING, 4TH FLOOR,","city":"MUMBAI, MAHARASHTRA.","supplier":"BLOOMAGE BIOTECHNOLOGY CORP., LTD","supplierCountry":"CHINA","foreign_port":"SHANGHAI - PU DONG","customer":"J.B.CHEMICALS & PHARMACEUTICALS","customerCountry":"INDIA","quantity":"10.00","actualQuantity":"10","unit":"KGS","unitRateFc":"1200","totalValueFC":"12132.5","currency":"USD","unitRateINR":"101315.5","date":"25-Apr-2024","totalValueINR":"1013154.48","totalValueInUsd":"12132.5","indian_port":"Bombay Air","hs_no":"29333990","bill_no":"3204559","productDescription":"API","marketType":"REGULATED MARKET","country":"CHINA","selfForZScoreResived":"Pharma Grade","supplierPort":"SHANGHAI - PU DONG","supplierAddress":"LIMITED NO.678 TIANCHEN ST, HIGH-TECH DEVELOPMENT ZONE, JINAN CHINA 25101 CHINA","customerAddress":"NEELAM CENTRE, B WING, 4TH FLOOR,"},{"dataSource":"API Import","activeIngredients":"","year":"2024","qtr":"Q2","strtotime":1718735400,"product":"RONACARE ECTOIN 3PCS X 5KG","address":"1505-1506, KESAR SOLITAIRE, PLOT","city":"SANPADA, NAVI MUMBAI (M.S.)","supplier":"MERCK ELECTRONICS KGAA","supplierCountry":"GERMANY","foreign_port":"FRANKFURT\/MAIN INT\\'L","customer":"MERCK PERFORMANCE MATERIALS PRIVATE LIMITED","customerCountry":"INDIA","quantity":"15.00","actualQuantity":"15","unit":"KGS","unitRateFc":"72861.2","totalValueFC":"13093.6","currency":"INR","unitRateINR":"72869.9","date":"19-Jun-2024","totalValueINR":"1093048.91","totalValueInUsd":"13093.6","indian_port":"Bombay Air","hs_no":"29335990","bill_no":"4072028","productDescription":"API","marketType":"REGULATED MARKET","country":"GERMANY","selfForZScoreResived":"Pharma Grade","supplierPort":"FRANKFURT\/MAIN INT\\'L","supplierAddress":"Frankfurter Strasse 25064293 Darmstadt,(BENEFICIARY MERCK FINANCIALS SERVICES GMBH) GERMANY","customerAddress":"1505-1506, KESAR SOLITAIRE, PLOT"}]
19-Apr-2021
19-Jun-2024
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