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

• ChemBase ID: 120143
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(nc2c(c1)CCC2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1O
• 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-hydroxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 115122-63-9
• MDL Number: MFCD07801152
• PubChem SID: 162214496
• PubChem CID: 6484274

CALCULATED PROPERTIES

• Acid pKa: 3.541572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23968165
• LogD (pH = 7.4): -1.1409258
• Log P: 2.0636055
• Molar Refractivity: 45.9091 cm^3
• Polarizability: 17.079166 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds