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

• ChemBase ID: 67584
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c2c(cc(n1)Cl)cn[nH]2
• Canonical SMILES: Clc1ncc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-6-1-4-2-9-10-5(4)3-8-6/h1-3H,(H,9,10)
• InChIKey: CFNYEWNLTYSDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 5-chloro-1H-pyrazolo[3,4-c]pyridine
• Synonyms: 5-Chloro-1H-pyrazolo[3,4-c]pyridine

Database IDs

• CAS Number: 76006-08-1
• MDL Number: MFCD05663983
• PubChem SID: 162033319
• PubChem CID: 640857

CALCULATED PROPERTIES

• Acid pKa: 9.717562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9028072
• LogD (pH = 7.4): 0.9008226
• Log P: 0.9028571
• Molar Refractivity: 39.7823 cm^3
• Polarizability: 15.672155 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%