methyl 2-[(2-chloropyridin-3-yl)formamido]acetate

• ChemBase ID: 79255
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: N(C(=O)c1c(nccc1)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C9H9ClN2O3/c1-15-7(13)5-12-9(14)6-3-2-4-11-8(6)10/h2-4H,5H2,1H3,(H,12,14)
• InChIKey: RWAPSJAMNBBMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-chloropyridin-3-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(2-chloropyridin-3-yl)formamido]acetate
• Synonyms: methyl 2-{[(2-chloro-3-pyridyl)carbonyl]amino}acetate

Database IDs

• MDL Number: MFCD00111564
• PubChem SID: 162044018
• PubChem CID: 2774901

CALCULATED PROPERTIES

• Acid pKa: 12.534216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27798763
• LogD (pH = 7.4): 0.27798614
• Log P: 0.27798897
• Molar Refractivity: 54.596 cm^3
• Polarizability: 20.65038 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true