641569-96-2

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3 Suppliers, 3 End Use APIs, 24 Related Intermediates

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3 End Use APIs
24 Related Intermediates

Chemistry

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Also known as: 641569-96-2, 3-[(aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate, Ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid, C11h16n4o5, Ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate nitrate, Schembl1927445

Molecular Formula

C₁₁H₁₆N₄O₅

Molecular Weight

284.27 g/mol

InChI Key

YQMZYKJPGMVZJL-UHFFFAOYSA-N

1 2D Structure

641569-96-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid

2.1.2 InChI

InChI=1S/C11H15N3O2.HNO3/c1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;2-1(3)4/h4-6H,3H2,1-2H3,(H4,12,13,14);(H,2,3,4)

2.1.3 InChI Key

YQMZYKJPGMVZJL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC(=C(C=C1)C)N=C(N)N.[N+](=O)(O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 641569-96-2

2. 3-[(aminoiminomethyl)amino]-4-methylbenzoic Acid Ethyl Ester Mononitrate

3. Ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric Acid

4. C11h16n4o5

5. Ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate Nitrate

6. Schembl1927445

7. Dtxsid70657702

8. Yqmzykjpgmvzjl-uhfffaoysa-n

9. Bcp14858

10. Mfcd11100711

11. Akos015888622

12. Ac-8509

13. Ds-3876

14. Ethyl3-guanidino-4-methylbenzoatenitrate

15. Am20090653

16. Cs-0023000

17. E1079

18. Ethyl 3-carbamimidoylamino-p-toluate Nitrate

19. Ft-0657303

20. 3-guanidino-4-methylbenzoic Acid Ethyl Ester Nitrate

21. Ethyl 3-carbamimidoylamino-4-methylbenzoate Nitrate

22. 3-carbamimidoylamino-p-toluic Acid Ethyl Ester Nitrate

23. 3-carbamimidoylamino-4-methylbenzoic Acid Ethyl Ester Nitrate

24. 3-[(aminoiminomethyl)amino]-4-methyl-benzoicacidethylestermononitrate

25. 3-(aminoiminomethylamino)-4-methylbenzoic Acid Ethyl Ester Mononitrate

26. Nitric Acid--ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate (1/1)

27. Benzoic Acid, 3-[(aminoiminomethyl)amino]-4-methyl-, Ethyl Ester, Nitrate (1:1)

28. Benzoic Acid, 3-[(aminoiminomethyl)amino]-4-methyl-, Ethyl Ester, Nitrate (1:1); Benzoic Acid, 3-[(aminoiminomethyl)amino]-4-methyl-, Ethyl Ester, Mononitrate (9ci); 3-[(aminoiminomethyl)amino]-4-methylbenzoic Acid Ethyl Ester Mononitrate

2.3 Create Date

2009-09-01

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆N₄O₅
Molecular Weight	284.27 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	157
Heavy Atom Count	20
Formal Charge	0
Complexity	299
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2