3-[methyl(phenyl)amino]propanoic acid hydrochloride

• ChemBase ID: 271865
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(C(=O)O)CN(c1ccccc1)C.Cl
• Canonical SMILES: CN(c1ccccc1)CCC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-11(8-7-10(12)13)9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3,(H,12,13);1H
• InChIKey: MBLOJVFMUQAGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(phenyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[methyl(phenyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[methyl(phenyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18089439
• PubChem SID: 164327775
• PubChem CID: 22406386

CALCULATED PROPERTIES

• Acid pKa: 3.712409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8163849
• LogD (pH = 7.4): -0.7012478
• Log P: 0.96350276
• Molar Refractivity: 51.2706 cm^3
• Polarizability: 19.345633 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%