3-amino-2-[(2-methylphenyl)methyl]propanoic acid hydrochloride

• ChemBase ID: 241505
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)O)(Cc1c(C)cccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1ccccc1C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8-4-2-3-5-9(8)6-10(7-12)11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H
• InChIKey: XGXOCNILSQMZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421891
• PubChem SID: 164297415
• PubChem CID: 71756801

CALCULATED PROPERTIES

• Acid pKa: 4.198594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5556035
• LogD (pH = 7.4): -0.53903246
• Log P: -0.53894186
• Molar Refractivity: 55.0145 cm^3
• Polarizability: 21.49226 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.817

Product Information

• Purity: 95%