ethyl 3-amino-3-(2-methoxyphenyl)propanoate hydrochloride

• ChemBase ID: 264376
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(C(c1c(OC)cccc1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccccc1OC)N.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2;/h4-7,10H,3,8,13H2,1-2H3;1H
• InChIKey: VVFGPRSHAKJSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-(2-methoxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-(2-methoxyphenyl)propanoate hydrochloride
• Synonyms: ethyl 3-amino-3-(2-methoxyphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD13368210
• PubChem SID: 164320286
• PubChem CID: 47002192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3888657
• LogD (pH = 7.4): 0.2607616
• Log P: 1.218808
• Molar Refractivity: 60.9665 cm^3
• Polarizability: 24.341047 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%