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

• ChemBase ID: 260287
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(C(=O)OCC)C(c1cc(OC)ccc1)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1cccc(c1)OC)N.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;/h4-7,11H,3,8,13H2,1-2H3;1H
• InChIKey: HGZKHFJFAHULCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197160
• PubChem SID: 164316197
• PubChem CID: 18505407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6137619
• LogD (pH = 7.4): -0.15430057
• Log P: 1.218808
• Molar Refractivity: 60.9665 cm^3
• Polarizability: 24.340818 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%