2-amino-2-(3,4-dichlorophenyl)acetic acid hydrochloride

• ChemBase ID: 812244
• Molecular Formular: C8H8Cl3NO2
• Molecular Mass: 256.51362
• Monoisotopic Mass: 254.96206154
• SMILES: Cl.C(C(=O)O)(c1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)Cl)N.Cl
• InChI: InChI=1S/C8H7Cl2NO2.ClH/c9-5-2-1-4(3-6(5)10)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
• InChIKey: VMYHAWIOLGVDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4-dichlorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(3,4-dichlorophenyl)acetic acid hydrochloride
• Synonyms: AMINO-(3,4-DICHLORO-PHENYL)-ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1105679-25-1

CALCULATED PROPERTIES

• Acid pKa: 1.1583189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2655952
• LogD (pH = 7.4): -0.28527623
• Log P: -0.26545453
• Molar Refractivity: 49.9709 cm^3
• Polarizability: 19.918362 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%