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

• ChemBase ID: 65170
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1cnc2[nH]ncc2c1Cl
• Canonical SMILES: Clc1ccnc2c1cn[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-5-1-2-8-6-4(5)3-9-10-6/h1-3H,(H,8,9,10)
• InChIKey: AKWQSKVILVJWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29274-28-0
• MDL Number: MFCD11846313
• PubChem SID: 162030909
• PubChem CID: 310045

CALCULATED PROPERTIES

• Acid pKa: 9.9311495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0501082
• LogD (pH = 7.4): 1.0488964
• Log P: 1.050142
• Molar Refractivity: 38.6736 cm^3
• Polarizability: 14.983371 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+%