2-amino-2-(4-chloro-3-methylphenyl)acetic acid

• ChemBase ID: 248889
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(C(C(=O)O)N)cc(c(cc1)Cl)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)Cl)N
• InChI: InChI=1S/C9H10ClNO2/c1-5-4-6(2-3-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
• InChIKey: BDJQIXJYDWABPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-chloro-3-methylphenyl)acetic acid
• IUPAC Traditional name: amino(4-chloro-3-methylphenyl)acetic acid
• Synonyms: 2-amino-2-(4-chloro-3-methylphenyl)acetic acid

Database IDs

• MDL Number: MFCD18705300
• PubChem SID: 164304799
• PubChem CID: 55271589

CALCULATED PROPERTIES

• Acid pKa: 1.7647101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3557558
• LogD (pH = 7.4): -0.37032726
• Log P: -0.3557692
• Molar Refractivity: 50.2073 cm^3
• Polarizability: 19.703985 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.483

Product Information

• Purity: 95%