methyl 3-amino-2-[(3-methylphenyl)methyl]propanoate hydrochloride

• ChemBase ID: 271194
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(C(=O)OC)(Cc1cc(ccc1)C)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1cccc(c1)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9-4-3-5-10(6-9)7-11(8-13)12(14)15-2;/h3-6,11H,7-8,13H2,1-2H3;1H
• InChIKey: FPDMCIQWYCNVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977101
• PubChem SID: 164327104
• PubChem CID: 50988546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0668368
• LogD (pH = 7.4): 0.14497882
• Log P: 1.8702115
• Molar Refractivity: 59.7836 cm^3
• Polarizability: 23.590494 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%