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

• ChemBase ID: 164651
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1cnc2c(c1)c(n[nH]2)Cl
• Canonical SMILES: Clc1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H4ClN3/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,8,9,10)
• InChIKey: BGPRRDAIUYNVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117007-51-9
• PubChem SID: 162258786
• PubChem CID: 4737965

CALCULATED PROPERTIES

• Acid pKa: 10.482615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.270308
• LogD (pH = 7.4): 1.2699689
• Log P: 1.2703192
• Molar Refractivity: 39.7349 cm^3
• Polarizability: 15.0496645 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 174-176°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C380425

Used in the preparation of azaindazole compounds as CCR1 antagonists.