6-(pyridin-3-ylformamido)hexanoic acid

• ChemBase ID: 12475
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1cncc(c1)C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1cccnc1
• InChI: InChI=1S/C12H16N2O3/c15-11(16)6-2-1-3-8-14-12(17)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2,(H,14,17)(H,15,16)
• InChIKey: ALBSCFOQDIEZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-ylformamido)hexanoic acid
• IUPAC Traditional name: 6-(pyridin-3-ylformamido)hexanoic acid
• Synonyms: 6-[(Pyridine-3-carbonyl)-amino]-hexanoic acid

Database IDs

• MDL Number: MFCD00442729
• PubChem SID: 160975782
• PubChem CID: 3097592

CALCULATED PROPERTIES

• Acid pKa: 3.30814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82182467
• LogD (pH = 7.4): -2.4506066
• Log P: 0.21091522
• Molar Refractivity: 62.6172 cm^3
• Polarizability: 23.867838 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false