methyl 2-{[(4-chlorophenyl)methyl]amino}acetate hydrochloride

• ChemBase ID: 259570
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(=O)(OC)CNCc1ccc(Cl)cc1.Cl
• Canonical SMILES: COC(=O)CNCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)7-12-6-8-2-4-9(11)5-3-8;/h2-5,12H,6-7H2,1H3;1H
• InChIKey: CGIDHGMVFUBCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(4-chlorophenyl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[(4-chlorophenyl)methyl]amino}acetate hydrochloride
• Synonyms: methyl 2-{[(4-chlorophenyl)methyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD11858093
• PubChem SID: 164315480
• PubChem CID: 21806347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3040591
• LogD (pH = 7.4): 1.749486
• Log P: 1.7595167
• Molar Refractivity: 54.9645 cm^3
• Polarizability: 21.859293 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%