2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid

• ChemBase ID: 17255
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c12c([nH]c(=O)c(c1)C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)c1cc2CCCCCc2[nH]c1=O
• InChI: InChI=1S/C11H13NO3/c13-10-8(11(14)15)6-7-4-2-1-3-5-9(7)12-10/h6H,1-5H2,(H,12,13)(H,14,15)
• InChIKey: LJABIYWOOVOKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid
• Synonyms: 2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carboxylic acid; 2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]-pyridine-3-carboxylic acid; 2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07186450
• PubChem SID: 160980562
• PubChem CID: 6484266

CALCULATED PROPERTIES

• Acid pKa: 4.187844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33272445
• LogD (pH = 7.4): -2.0442367
• Log P: 0.9974728
• Molar Refractivity: 56.1445 cm^3
• Polarizability: 20.80953 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Partition Coefficient: 1.57
• Hydrophobicity(logP): 1.701

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%