2-{[(2-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

• ChemBase ID: 258804
• Molecular Formular: C12H17Cl2NO2
• Molecular Mass: 278.17488
• Monoisotopic Mass: 277.06363415
• SMILES: N(C(C(=O)O)C(C)C)Cc1c(Cl)cccc1.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1ccccc1Cl)C.Cl
• InChI: InChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
• InChIKey: RDIWPOHTZMOHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
• Synonyms: 2-{[(2-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11798839
• PubChem SID: 164314714
• PubChem CID: 42935492

CALCULATED PROPERTIES

• Acid pKa: 1.7856256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5990171
• LogD (pH = 7.4): 0.595026
• Log P: 0.5989522
• Molar Refractivity: 63.6849 cm^3
• Polarizability: 25.28737 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.089

Product Information

• Purity: 95%