methyl 3-amino-3-(2,3-dimethylphenyl)propanoate hydrochloride

• ChemBase ID: 277658
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(c(ccc1)C)C)C(CC(=O)OC)N.Cl
• Canonical SMILES: COC(=O)CC(c1cccc(c1C)C)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-8-5-4-6-10(9(8)2)11(13)7-12(14)15-3;/h4-6,11H,7,13H2,1-3H3;1H
• InChIKey: MVFSJMMOKDOOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(2,3-dimethylphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(2,3-dimethylphenyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-(2,3-dimethylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD19982400
• PubChem SID: 164333568
• PubChem CID: 53621867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8279244
• LogD (pH = 7.4): 0.5567783
• Log P: 2.0465143
• Molar Refractivity: 59.8371 cm^3
• Polarizability: 23.510017 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%