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

• ChemBase ID: 73877
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(c(cc2c1n(nc2C)C)C=O)Cl
• Canonical SMILES: O=Cc1cc2c(C)nn(c2nc1Cl)C
• InChI: InChI=1S/C9H8ClN3O/c1-5-7-3-6(4-14)8(10)11-9(7)13(2)12-5/h3-4H,1-2H3
• InChIKey: GROJIEMGBWEVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 6-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbaldehyde
• Synonyms: 6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde; 6-Chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxaldehyde

Database IDs

• MDL Number: MFCD08691397
• PubChem SID: 162038796
• PubChem CID: 16228660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2377322
• LogD (pH = 7.4): 1.237866
• Log P: 1.2378677
• Molar Refractivity: 66.1264 cm^3
• Polarizability: 20.485962 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.627

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%