(2-chlorophenyl)methyl 2-aminoacetate hydrochloride

• ChemBase ID: 274386
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: c1(c(Cl)cccc1)COC(=O)CN.Cl
• Canonical SMILES: NCC(=O)OCc1ccccc1Cl.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c10-8-4-2-1-3-7(8)6-13-9(12)5-11;/h1-4H,5-6,11H2;1H
• InChIKey: JOOFUDLBMAUVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methyl 2-aminoacetate hydrochloride
• IUPAC Traditional name: (2-chlorophenyl)methyl 2-aminoacetate hydrochloride
• Synonyms: (2-chlorophenyl)methyl 2-aminoacetate hydrochloride

Database IDs

• MDL Number: MFCD18838797
• PubChem SID: 164330296
• PubChem CID: 54593145

CALCULATED PROPERTIES

• Polarizability: 20.029306 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25786206
• LogD (pH = 7.4): 1.1543059
• Log P: 1.3269362
• Molar Refractivity: 50.1899 cm^3

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%