methyl 2-amino-2-(2-chlorophenyl)acetate

• ChemBase ID: 116824
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(C(C(=O)OC)N)c(Cl)cccc1
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)N
• InChI: InChI=1S/C9H10ClNO2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,11H2,1H3
• InChIKey: UTWOZNRDJNWTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661100
• PubChem SID: 162102361
• PubChem CID: 11571972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5499812
• LogD (pH = 7.4): 1.4931711
• Log P: 1.5388926
• Molar Refractivity: 49.9352 cm^3
• Polarizability: 20.029247 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.642

Product Information

• Purity: 95+%
• Salt Data: HCl