7-[(5-hydroxypyridin-3-yl)formamido]heptanoic acid

• ChemBase ID: 11193
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(C(=O)NCCCCCCC(=O)O)cc(cnc1)O
• Canonical SMILES: OC(=O)CCCCCCNC(=O)c1cncc(c1)O
• InChI: InChI=1S/C13H18N2O4/c16-11-7-10(8-14-9-11)13(19)15-6-4-2-1-3-5-12(17)18/h7-9,16H,1-6H2,(H,15,19)(H,17,18)
• InChIKey: LVCBUOAQGBKVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5-hydroxypyridin-3-yl)formamido]heptanoic acid
• IUPAC Traditional name: 7-[(5-hydroxypyridin-3-yl)formamido]heptanoic acid
• Synonyms: 7-[(5-Hydroxy-pyridine-3-carbonyl)-amino]-heptanoic acid

Database IDs

• CAS Number: 325970-23-8
• MDL Number: MFCD00980622
• PubChem SID: 160974500
• PubChem CID: 1747852

CALCULATED PROPERTIES

• Acid pKa: 4.463586
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3135325
• LogD (pH = 7.4): -2.1503844
• Log P: 0.5390928
• Molar Refractivity: 69.1991 cm^3
• Polarizability: 26.348944 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false