2-[1-(4-chloropyridin-2-yl)-N-methylformamido]acetic acid

• ChemBase ID: 45613
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: C(=O)(c1cc(ccn1)Cl)N(CC(=O)O)C
• Canonical SMILES: CN(C(=O)c1cc(Cl)ccn1)CC(=O)O
• InChI: InChI=1S/C9H9ClN2O3/c1-12(5-8(13)14)9(15)7-4-6(10)2-3-11-7/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: OIJGUKPYISNLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chloropyridin-2-yl)-N-methylformamido]acetic acid
• IUPAC Traditional name: [1-(4-chloropyridin-2-yl)-N-methylformamido]acetic acid
• Synonyms: 2-[[(4-Chloro-2-pyridinyl)carbonyl](methyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD12094731
• PubChem SID: 162050376
• PubChem CID: 43625161

CALCULATED PROPERTIES

• Acid pKa: 2.9785147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9619505
• LogD (pH = 7.4): -2.9558024
• Log P: 0.52144414
• Molar Refractivity: 53.2903 cm^3
• Polarizability: 20.352392 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false