2-[(4-chloropyridin-2-yl)formamido]-2-methylpropanoic acid

• ChemBase ID: 45612
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1cc(ccn1)Cl
• Canonical SMILES: O=C(c1nccc(c1)Cl)NC(C(=O)O)(C)C
• InChI: InChI=1S/C10H11ClN2O3/c1-10(2,9(15)16)13-8(14)7-5-6(11)3-4-12-7/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: FHZGPYQITPSXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloropyridin-2-yl)formamido]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(4-chloropyridin-2-yl)formamido]-2-methylpropanoic acid
• Synonyms: N-[(4-Chloro-2-pyridinyl)carbonyl]-2-methylalanine

Database IDs

• MDL Number: MFCD13559666
• PubChem SID: 162050375
• PubChem CID: 53410776

CALCULATED PROPERTIES

• Acid pKa: 3.0393362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1284527
• LogD (pH = 7.4): -2.1705952
• Log P: 1.2992982
• Molar Refractivity: 57.6008 cm^3
• Polarizability: 22.167685 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false