6-(pyridin-3-ylformamido)hexanoic acid hydrochloride

• ChemBase ID: 182077
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: C(=O)(c1cnccc1)NCCCCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/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);1H
• InChIKey: VOLIRENWQXJWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-ylformamido)hexanoic acid hydrochloride
• IUPAC Traditional name: 6-(pyridin-3-ylformamido)hexanoic acid hydrochloride

Database IDs

• PubChem SID: 164237987
• PubChem CID: 52993225

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

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds