2-(2-chlorophenyl)-2-(methylamino)acetic acid hydrochloride

• ChemBase ID: 269710
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: c1(C(C(=O)O)NC)c(Cl)cccc1.Cl
• Canonical SMILES: CNC(c1ccccc1Cl)C(=O)O.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c1-11-8(9(12)13)6-4-2-3-5-7(6)10;/h2-5,8,11H,1H3,(H,12,13);1H
• InChIKey: URQFUONGRIQTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(methylamino)acetic acid hydrochloride
• IUPAC Traditional name: (2-chlorophenyl)(methylamino)acetic acid hydrochloride
• Synonyms: 2-(2-chlorophenyl)-2-(methylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17167145
• PubChem SID: 164325620
• PubChem CID: 50988510

CALCULATED PROPERTIES

• Acid pKa: 1.3269246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6453683
• LogD (pH = 7.4): -0.65572965
• Log P: -0.6453288
• Molar Refractivity: 49.9407 cm^3
• Polarizability: 19.78424 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.616

Product Information

• Purity: 95%