methyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride

• ChemBase ID: 251767
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)OC)C(c1ccc(cc1)C)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)C)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2;/h3-6,10H,7,12H2,1-2H3;1H
• InChIKey: VUDNJAZNBRXDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD09834089
• PubChem SID: 164307677
• PubChem CID: 17517621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3382561
• LogD (pH = 7.4): 0.052782014
• Log P: 1.5330929
• Molar Refractivity: 54.7959 cm^3
• Polarizability: 21.744865 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%
• Salt Data: HCl