CAS 19947-39-8|3-amino-3-(4-chlorophenyl)propanoic acid|3-Amino-3-(4-chlorophenyl)propanoic acid|3-amino-3-(4-chlorophenyl)propanoic acid|1-(1-Amino-2-carboxyethyl)-4-chlorobenzene|3-Amino-3-(4-chlo...

General Information

Structure

Molecular Formula

C₉H₁₀ClNO₂

Molecular Mass

199.6342

Exact Mass

199.04000625

Charge

InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

InChIKey

BXGDBHAMTMMNTO-UHFFFAOYSA-N

Canonic Smiles

NC(c1ccc(cc1)Cl)CC(=O)O

Isomeric Smiles

C(C(=O)O)C(c1ccc(cc1)Cl)N

Calculated Properties

JChem

Acid pKa

3.4235363

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7877234

LogD (pH = 7.4)

-0.7863742

Log P

-0.7854437

Molar Refractivity

49.7904

Polarizability

19.779696

Polar Surface Area

63.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

3-amino-3-(4-chlorophenyl)propanoic acid

Synonyms

3-Amino-3-(4-chlorophenyl)propanoic acid1-(1-Amino-2-carboxyethyl)-4-chlorobenzene3-Amino-3-(4-chloro-phenyl)propionic acid3-Amino-3-(4-chlorophenyl)propionic acid3-氨基-3-(4-氯苯基)-丙酸3-氨基-3-(4-氯苯基)丙酸3-Amino-3-(4-chlorophenyl)propionic acid

IUPAC name

3-amino-3-(4-chlorophenyl)propanoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

Beilstein Number