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

• ChemBase ID: 291362
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: Clc1cnc2c([nH]nc2)c1
• Canonical SMILES: Clc1cc2[nH]ncc2nc1
• InChI: InChI=1S/C6H4ClN3/c7-4-1-5-6(8-2-4)3-9-10-5/h1-3H,(H,9,10)
• InChIKey: CYBCIYFMTVHDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260670-01-6
• MDL Number: MFCD16659575
• PubChem SID: 180676893
• PubChem CID: 70700258

CALCULATED PROPERTIES

• Acid pKa: 11.665151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0685222
• LogD (pH = 7.4): 1.0685072
• Log P: 1.0685303
• Molar Refractivity: 38.349 cm^3
• Polarizability: 15.639906 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%