ethyl 2-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride

• ChemBase ID: 237923
• Molecular Formular: C11H14Cl3NO2
• Molecular Mass: 298.59336
• Monoisotopic Mass: 297.00901173
• SMILES: C(=O)(C(Cc1cc(cc(c1)Cl)Cl)N)OCC.Cl
• Canonical SMILES: CCOC(=O)C(Cc1cc(Cl)cc(c1)Cl)N.Cl
• InChI: InChI=1S/C11H13Cl2NO2.ClH/c1-2-16-11(15)10(14)5-7-3-8(12)6-9(13)4-7;/h3-4,6,10H,2,5,14H2,1H3;1H
• InChIKey: RNCPPLJNPRTWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride
• Synonyms: ethyl 2-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22375303
• PubChem SID: 164293833
• PubChem CID: 11185629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.360082
• LogD (pH = 7.4): 2.663636
• Log P: 2.7884064
• Molar Refractivity: 64.2436 cm^3
• Polarizability: 25.609795 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.934

Product Information

• Purity: 95%