2-{[(3-methylphenyl)methyl]amino}acetic acid hydrochloride

• ChemBase ID: 272256
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(O)CNCc1cc(ccc1)C.Cl
• Canonical SMILES: OC(=O)CNCc1cccc(c1)C.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-8-3-2-4-9(5-8)6-11-7-10(12)13;/h2-5,11H,6-7H2,1H3,(H,12,13);1H
• InChIKey: YDTLCKKZVMMENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380632
• PubChem SID: 164328166
• PubChem CID: 50988156

CALCULATED PROPERTIES

• Acid pKa: 2.1661339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9478627
• LogD (pH = 7.4): -0.94935113
• Log P: -0.947794
• Molar Refractivity: 50.4318 cm^3
• Polarizability: 19.648897 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%