2-amino-2-(4-chloro-3-fluorophenyl)acetic acid hydrochloride

• ChemBase ID: 245230
• Molecular Formular: C8H8Cl2FNO2
• Molecular Mass: 240.0590232
• Monoisotopic Mass: 238.99161208
• SMILES: c1(C(C(=O)O)N)cc(c(cc1)Cl)F.Cl
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)Cl)N.Cl
• InChI: InChI=1S/C8H7ClFNO2.ClH/c9-5-2-1-4(3-6(5)10)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
• InChIKey: OCAODCXJDZSULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07371462
• PubChem SID: 164301140
• PubChem CID: 24730352

CALCULATED PROPERTIES

• Acid pKa: 1.1193237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72696245
• LogD (pH = 7.4): -0.7487035
• Log P: -0.7267998
• Molar Refractivity: 45.3825 cm^3
• Polarizability: 17.757353 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.839

Product Information

• Purity: 95%; 98%