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

• ChemBase ID: 271748
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)OC)(c1cc(ccc1)C)CN.Cl
• Canonical SMILES: NCC(c1cccc(c1)C)C(=O)OC.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2;/h3-6,10H,7,12H2,1-2H3;1H
• InChIKey: WNUPFLRCRFVHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089419
• PubChem SID: 164327658
• PubChem CID: 50988539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4411901
• LogD (pH = 7.4): -0.041157305
• Log P: 1.4256428
• Molar Refractivity: 55.1826 cm^3
• Polarizability: 21.745491 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%