CAS 178306-52-0

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Also known as: 178306-52-0, (s)-2-hydroxy-3-methoxy-3,3-diphenylpropionic acid, (2s)-2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid, Byc8hkb4js, Benzenepropanoic acid,a-hydroxy-b-methoxy-b-phenyl-,(as)-, Benzenepropanoic acid, alpha-hydroxy-beta-methoxy-beta-phenyl-, (alphas)-

Molecular Formula

C₁₆H₁₆O₄

Molecular Weight

272.29 g/mol

InChI Key

RQJWOLFMWKZKCJ-CQSZACIVSA-N

FDA UNII

BYC8HKB4JS

1 2D Structure

CAS 178306-52-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid

2.1.2 InChI

InChI=1S/C16H16O4/c1-20-16(14(17)15(18)19,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14,17H,1H3,(H,18,19)/t14-/m1/s1

2.1.3 InChI Key

RQJWOLFMWKZKCJ-CQSZACIVSA-N

2.1.4 Canonical SMILES

COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(C(=O)O)O

2.1.5 Isomeric SMILES

COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

BYC8HKB4JS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 178306-52-0

2. (s)-2-hydroxy-3-methoxy-3,3-diphenylpropionic Acid

3. (2s)-2-hydroxy-3-methoxy-3,3-diphenylpropanoic Acid

4. Byc8hkb4js

5. Benzenepropanoic Acid,a-hydroxy-b-methoxy-b-phenyl-,(as)-

6. Benzenepropanoic Acid, Alpha-hydroxy-beta-methoxy-beta-phenyl-, (alphas)-

7. Mfcd11113284

8. Fd7216

9. Unii-byc8hkb4js

10. Schembl570658

11. (s)-2-hydroxy-3-methoxy-3,3-diphenylpropanoicacid

12. Amy1844

13. Dtxsid20572219

14. Bcp04673

15. Zinc40443136

16. Akos015907675

17. As-19559

18. Cs-0150662

19. H1568

20. 306h520

21. (s)-2-hydroxy-3,3-diphenyl-3-methoxypropanoic Acid

22. (s)-2-hydroxy-3-methoxy-3,3-diphenyl Propionic Acid

23. (s)-2-hydroxyl -3-methoxy-3,3-diphenylpropanoic Acid

24. Benzenepropanoic Acid, .alpha.-hydroxy-.beta.-methoxy-.beta.-phenyl-, (.alpha.s)-

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆O₄
Molecular Weight	272.29 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	272.10485899 g/mol
Monoisotopic Mass	272.10485899 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	298
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1