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

• ChemBase ID: 67585
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12c(ccc(n1)Cl)[nH]nc2
• Canonical SMILES: Clc1ccc2c(n1)cn[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-6-2-1-4-5(9-6)3-8-10-4/h1-3H,(H,8,10)
• InChIKey: PYZUYYOYVZFJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94220-45-8
• MDL Number: MFCD05663984
• PubChem SID: 162033320
• PubChem CID: 20254868

CALCULATED PROPERTIES

• Acid pKa: 11.670361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.288698
• LogD (pH = 7.4): 1.2886846
• Log P: 1.2887075
• Molar Refractivity: 39.4103 cm^3
• Polarizability: 15.675545 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+%