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

• ChemBase ID: 114682
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: c12c(n[nH]c1ncc(c2)C=O)Cl
• Canonical SMILES: Clc1n[nH]c2c1cc(C=O)cn2
• InChI: InChI=1S/C7H4ClN3O/c8-6-5-1-4(3-12)2-9-7(5)11-10-6/h1-3H,(H,9,10,11)
• InChIKey: JVYVXXHBRGOOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106967
• PubChem CID: 71300252

CALCULATED PROPERTIES

• Acid pKa: 9.594348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98278576
• LogD (pH = 7.4): 0.980122
• Log P: 0.9828215
• Molar Refractivity: 46.3189 cm^3
• Polarizability: 16.987799 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.06953

Product Information

• Purity: 95+%