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

• ChemBase ID: 35181
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(C(=O)OCC)C(c1ccc(cc1)OC)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)OC)N.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;/h4-7,11H,3,8,13H2,1-2H3;1H
• InChIKey: DVFQZDPNVWTMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03085780
• PubChem SID: 160998488
• PubChem CID: 6603312

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6376781
• LogD (pH = 7.4): -0.21814644
• Log P: 1.218808
• Molar Refractivity: 60.9665 cm^3
• Polarizability: 24.340784 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false