CAS 376591-97-8

1 2D Structure

CAS 376591-97-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3-amino-2-hydroxyphenyl)benzoic acid;hydrochloride

2.1.2 InChI

InChI=1S/C13H11NO3.ClH/c14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;/h1-7,15H,14H2,(H,16,17);1H

2.1.3 InChI Key

HHPDYYCDILLKCD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)N)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 376591-97-8

2. 3'-amino-2'-hydroxybiphenyl-3-carboxylic Acid Hydrochloride

3. 3'-amino-2'-hydroxybiphenyl-3-carboxylic Acid Hcl

4. 3-(3-amino-2-hydroxyphenyl)benzoic Acid;hydrochloride

5. 3'-amino-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic Acid Hcl

6. Schembl4861328

7. Dtxsid50740025

8. Amy22071

9. Mfcd22376588

10. [1,1'-biphenyl]-3-carboxylic Acid, 3'-amino-2'-hydroxy-, Hydrochloride

11. Akos022173373

12. Ac-30855

13. F11722

14. 3'-amino-2'-hydroxy-[1,1'-biphenyl]-3-carboxylicacidhydrochloride

15. 3-amino-2-hydroxy-[1,1-biphenyl]-3-carboxylic Acid Hcl

16. 3'-amino-2'-hydroxy[1,1'-biphenyl]-3-carboxylic Acid--hydrogen Chloride (1/1)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂ClNO₃
Molecular Weight	265.69 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	265.0505709 g/mol
Monoisotopic Mass	265.0505709 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	282
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

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