1-methyl-1H-indazole-3-carbaldehyde

• ChemBase ID: 87967
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c(c2c(cccc2)n1C)C=O
• Canonical SMILES: O=Cc1nn(c2c1cccc2)C
• InChI: InChI=1S/C9H8N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-6H,1H3
• InChIKey: KYDLGYCLCFKUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 1-methylindazole-3-carbaldehyde
• Synonyms: 1-methyl-1H-indazole-3-carbaldehyde; 3-Formyl-1-methyl-1H-indazole; 1-Methyl-1H-indazole-3-carboxaldehyde 97%

Database IDs

• CAS Number: 4002-83-9
• MDL Number: MFCD08060478
• PubChem SID: 162075007
• PubChem CID: 7164545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.807029
• LogD (pH = 7.4): 1.8070292
• Log P: 1.8070292
• Molar Refractivity: 57.4879 cm^3
• Polarizability: 18.31676 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%