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

• ChemBase ID: 271229
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(C(=O)OC)(Cc1c(C)cccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1ccccc1C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9-5-3-4-6-10(9)7-11(8-13)12(14)15-2;/h3-6,11H,7-8,13H2,1-2H3;1H
• InChIKey: BAEYVZZRSXQLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977111
• PubChem SID: 164327139
• PubChem CID: 50988544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0668358
• LogD (pH = 7.4): 0.14498359
• Log P: 1.8702115
• Molar Refractivity: 59.7836 cm^3
• Polarizability: 23.590626 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.927

Product Information

• Purity: 95%