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

• ChemBase ID: 243659
• Molecular Formular: C9H10Cl3NO2
• Molecular Mass: 270.5402
• Monoisotopic Mass: 268.97771161
• SMILES: c1(C(C(=O)O)NC)cc(cc(c1)Cl)Cl.Cl
• Canonical SMILES: CNC(c1cc(Cl)cc(c1)Cl)C(=O)O.Cl
• InChI: InChI=1S/C9H9Cl2NO2.ClH/c1-12-8(9(13)14)5-2-6(10)4-7(11)3-5;/h2-4,8,12H,1H3,(H,13,14);1H
• InChIKey: IINNBWSHLLQYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-(methylamino)acetic acid hydrochloride
• IUPAC Traditional name: (3,5-dichlorophenyl)(methylamino)acetic acid hydrochloride
• Synonyms: 2-(3,5-dichlorophenyl)-2-(methylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22628367
• PubChem SID: 164299569
• PubChem CID: 71757309

CALCULATED PROPERTIES

• Acid pKa: 0.90852064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04181669
• LogD (pH = 7.4): -0.045753974
• Log P: -0.04180207
• Molar Refractivity: 54.7455 cm^3
• Polarizability: 21.71335 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%