methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate hydrochloride

• ChemBase ID: 31643
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: C(C(=O)OC)C(c1cc(c(cc1)OC)OC)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(c(c1)OC)OC)N.Cl
• InChI: InChI=1S/C12H17NO4.ClH/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3;/h4-6,9H,7,13H2,1-3H3;1H
• InChIKey: VQJYRSLAXYCOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate hydrochloride
• Synonyms: 3-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester hydrochloride; methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate hydrochloride

Database IDs

• CAS Number: 54503-20-7
• MDL Number: MFCD06740360
• PubChem SID: 160994950
• PubChem CID: 16277031

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.127248
• LogD (pH = 7.4): -0.6662662
• Log P: 0.7043289
• Molar Refractivity: 62.6811 cm^3
• Polarizability: 25.035536 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.748

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl