methyl 3-amino-2-[(4-ethoxyphenyl)methyl]propanoate hydrochloride

• ChemBase ID: 263849
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: C(C(=O)OC)(Cc1ccc(cc1)OCC)CN.Cl
• Canonical SMILES: CCOc1ccc(cc1)CC(C(=O)OC)CN.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-3-17-12-6-4-10(5-7-12)8-11(9-14)13(15)16-2;/h4-7,11H,3,8-9,14H2,1-2H3;1H
• InChIKey: DGNNVRWINOUENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-[(4-ethoxyphenyl)methyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-[(4-ethoxyphenyl)methyl]propanoate hydrochloride
• Synonyms: methyl 3-amino-2-[(4-ethoxyphenyl)methyl]propanoate hydrochloride

Database IDs

• MDL Number: MFCD13196182
• PubChem SID: 164319759
• PubChem CID: 45792431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3811215
• LogD (pH = 7.4): -0.1693059
• Log P: 1.5559268
• Molar Refractivity: 65.9542 cm^3
• Polarizability: 26.183397 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%