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

• ChemBase ID: 63107
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c(nc2c(c1)cn[nH]2)Cl
• Canonical SMILES: Clc1ccc2c(n1)[nH]nc2
• InChI: InChI=1S/C6H4ClN3/c7-5-2-1-4-3-8-10-6(4)9-5/h1-3H,(H,8,9,10)
• InChIKey: NWYLBGYCSAJFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 6-chloro-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 6-Chloro-1H-pyrazolo[3,4-b]pyridine; 7-Aza-6-chloro-1H-indazole

Database IDs

• CAS Number: 63725-51-9
• MDL Number: MFCD09832900
• PubChem SID: 162028846
• PubChem CID: 45480283

CALCULATED PROPERTIES

• Log P: 1.2703192
• Molar Refractivity: 39.7349 cm^3
• Polarizability: 15.028744 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.784847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2702968
• LogD (pH = 7.4): 1.2701442

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%