methyl 2-(3-amino-4-chlorophenyl)acetate

• ChemBase ID: 89298
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(Cc1cc(c(cc1)Cl)N)OC
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3
• InChIKey: XDJOZRQUCQQBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-4-chlorophenyl)acetate
• IUPAC Traditional name: methyl 2-(3-amino-4-chlorophenyl)acetate
• Synonyms: Methyl 3-amino-4-chlorophenylacetate

Database IDs

• MDL Number: MFCD06797914
• PubChem SID: 162076179
• PubChem CID: 21920780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5313892
• LogD (pH = 7.4): 1.5319991
• Log P: 1.5320069
• Molar Refractivity: 51.6399 cm^3
• Polarizability: 19.65803 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true