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

• ChemBase ID: 228922
• Molecular Formular: C14H10ClN3O
• Molecular Mass: 271.7017
• Monoisotopic Mass: 271.05123964
• SMILES: c12n(nc(c1cc(c(n2)Cl)C=O)C)c1ccccc1
• Canonical SMILES: O=Cc1cc2c(C)nn(c2nc1Cl)c1ccccc1
• InChI: InChI=1S/C14H10ClN3O/c1-9-12-7-10(8-19)13(15)16-14(12)18(17-9)11-5-3-2-4-6-11/h2-8H,1H3
• InChIKey: ZXJOVEJZHAMUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde
• Synonyms: 6-Chloro-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

Database IDs

• CAS Number: 81933-75-7
• MDL Number: MFCD02707774
• PubChem SID: 164284832
• PubChem CID: 2322309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8957758
• LogD (pH = 7.4): 2.8958256
• Log P: 2.895826
• Molar Refractivity: 75.5847 cm^3
• Polarizability: 28.954702 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.566

Product Information

• Purity: 95%