4-[(2-chloropyridin-3-yl)formamido]butanoic acid

• ChemBase ID: 11093
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(C(=O)NCCCC(=O)O)c(nccc1)Cl
• Canonical SMILES: OC(=O)CCCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C10H11ClN2O3/c11-9-7(3-1-5-12-9)10(16)13-6-2-4-8(14)15/h1,3,5H,2,4,6H2,(H,13,16)(H,14,15)
• InChIKey: UMXSSTMISMBXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloropyridin-3-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(2-chloropyridin-3-yl)formamido]butanoic acid
• Synonyms: 4-[(2-Chloro-pyridine-3-carbonyl)amino]butyric acid

Database IDs

• MDL Number: MFCD00454250
• PubChem SID: 160974400
• PubChem CID: 1713760

CALCULATED PROPERTIES

• Acid pKa: 3.452218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3802354
• LogD (pH = 7.4): -2.7314727
• Log P: 0.65776885
• Molar Refractivity: 59.2813 cm^3
• Polarizability: 22.23266 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false