methyl 2-amino-2-(4-chlorophenyl)acetate

• ChemBase ID: 116826
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(C(c1ccc(cc1)Cl)N)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Cl)N
• InChI: InChI=1S/C9H10ClNO2/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8H,11H2,1H3
• InChIKey: WEWZTDMEYWXSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(4-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(4-chlorophenyl)acetate
• Synonyms: methyl amino(4-chlorophenyl)acetate hydrochloride; Methyl 2-amino-2-(4-chlorophenyl)acetate

Database IDs

• CAS Number: 43189-20-4
• MDL Number: MFCD07787231; MFCD00196831
• PubChem SID: 162101810
• PubChem CID: 2763700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37061384
• LogD (pH = 7.4): 1.4688234
• Log P: 1.5388926
• Molar Refractivity: 49.9352 cm^3
• Polarizability: 20.023363 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.644

Product Information

• Purity: 95+%
• Salt Data: HCl