3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 12615
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C1(NCc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c(CN1)nc[nH]2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: YCFJXOFFQLPCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: (S)-4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid hydrochloride; 4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 495-77-2; 88980-06-7
• MDL Number: MFCD00222266; MFCD00182109
• PubChem SID: 160975922
• PubChem CID: 363935

CALCULATED PROPERTIES

• Acid pKa: 1.3068843
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6161263
• LogD (pH = 7.4): -3.5733714
• Log P: -3.5328343
• Molar Refractivity: 40.866 cm^3
• Polarizability: 15.887313 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl