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

• ChemBase ID: 35187
• Molecular Formular: C14H22ClNO4
• Molecular Mass: 303.78178
• Monoisotopic Mass: 303.12373587
• SMILES: C(C(=O)OCC)C(c1cc(c(cc1)OCC)OC)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(c(c1)OC)OCC)N.Cl
• InChI: InChI=1S/C14H21NO4.ClH/c1-4-18-12-7-6-10(8-13(12)17-3)11(15)9-14(16)19-5-2;/h6-8,11H,4-5,9,15H2,1-3H3;1H
• InChIKey: TXIDQHINGNZAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027251
• PubChem SID: 160998494
• PubChem CID: 46736974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4132494
• LogD (pH = 7.4): 0.048316248
• Log P: 1.4179448
• Molar Refractivity: 72.1783 cm^3
• Polarizability: 28.708666 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false