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

• ChemBase ID: 254651
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(C(=O)OC)C(c1ccc(cc1)OC)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)OC)N.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2;/h3-6,10H,7,12H2,1-2H3;1H
• InChIKey: CAXBYAHWVBKOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195806
• PubChem SID: 164310561
• PubChem CID: 21845164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.994488
• LogD (pH = 7.4): -0.5749597
• Log P: 0.86200017
• Molar Refractivity: 56.2179 cm^3
• Polarizability: 22.50152 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%