1-methyl-1H-indazole-5-carbaldehyde

• ChemBase ID: 64460
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1n(c2c(c1)cc(C=O)cc2)C
• Canonical SMILES: O=Cc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C9H8N2O/c1-11-9-3-2-7(6-12)4-8(9)5-10-11/h2-6H,1H3
• InChIKey: AKVDMQHGNSYFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-5-carbaldehyde
• IUPAC Traditional name: 1-methylindazole-5-carbaldehyde
• Synonyms: 5-Formyl-1-methyl-1H-indazole; 1-Methyl-1H-indazole-5-carboxaldehyde

Database IDs

• CAS Number: 872607-89-1
• MDL Number: MFCD11109365
• PubChem SID: 162030199
• PubChem CID: 37818594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1324785
• LogD (pH = 7.4): 1.132486
• Log P: 1.1324861
• Molar Refractivity: 57.8731 cm^3
• Polarizability: 18.304384 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%