4-chloro-1H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 61864
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12c(nccc1[nH]nc2)Cl
• Canonical SMILES: Clc1nccc2c1cn[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-6-4-3-9-10-5(4)1-2-8-6/h1-3H,(H,9,10)
• InChIKey: FUXZQGSDRGDYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 4-chloro-1H-pyrazolo[4,3-c]pyridine
• Synonyms: 4-Chloro-1H-pyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 871836-51-0
• MDL Number: MFCD11870058
• PubChem SID: 162027603
• PubChem CID: 46835637

CALCULATED PROPERTIES

• Acid pKa: 8.839883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90263784
• LogD (pH = 7.4): 0.8877494
• Log P: 0.9028571
• Molar Refractivity: 39.7823 cm^3
• Polarizability: 15.690755 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%