2-amino-2-(3,5-dichlorophenyl)acetic acid hydrochloride

• ChemBase ID: 811336
• Molecular Formular: C8H8Cl3NO2
• Molecular Mass: 256.51362
• Monoisotopic Mass: 254.96206154
• SMILES: Cl.C(C(=O)O)(c1cc(cc(c1)Cl)Cl)N
• Canonical SMILES: NC(c1cc(Cl)cc(c1)Cl)C(=O)O.Cl
• InChI: InChI=1S/C8H7Cl2NO2.ClH/c9-5-1-4(2-6(10)3-5)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
• InChIKey: CPQMVIKDRJMUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dichlorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(3,5-dichlorophenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-(3,5-DICHLORO-PHENYL)-ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1137014-87-9

CALCULATED PROPERTIES

• Acid pKa: 1.1656135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2655996
• LogD (pH = 7.4): -0.2886885
• Log P: -0.26542813
• Molar Refractivity: 49.9709 cm^3
• Polarizability: 19.892376 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%