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

• ChemBase ID: 30962
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C9H9NO3/c11-8-6(9(12)13)4-5-2-1-3-7(5)10-8/h4H,1-3H2,(H,10,11)(H,12,13)
• InChIKey: GOBCNYSBQFAPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxylic acid; 2-Oxo-2,5,6,7-tetrahydro-1H-[1]pyrindine-3-carboxylic acid

Database IDs

• CAS Number: 115122-63-9
• MDL Number: MFCD07801152; MFCD15071120
• PubChem SID: 160994269
• PubChem CID: 6484274

CALCULATED PROPERTIES

• Acid pKa: 4.0050025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3963444
• LogD (pH = 7.4): -3.047877
• Log P: 0.108335465
• Molar Refractivity: 46.9425 cm^3
• Polarizability: 17.1543 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Partition Coefficient: 0.686
• Hydrophobicity(logP): 0.583

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%