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

• ChemBase ID: 35881
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: C(C(c1c(Cl)cccc1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12;/h3-6,10H,2,7,13H2,1H3;1H
• InChIKey: QGNNIYLULFIWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02940382
• PubChem SID: 160999188
• PubChem CID: 24207461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7646652
• LogD (pH = 7.4): 0.7982206
• Log P: 1.9805241
• Molar Refractivity: 59.3081 cm^3
• Polarizability: 23.69954 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false