1-methyl-1H-indazole-6-carbaldehyde

• ChemBase ID: 64461
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1n(c2c(c1)ccc(c2)C=O)C
• Canonical SMILES: Cn1ncc2c1cc(C=O)cc2
• InChI: InChI=1S/C9H8N2O/c1-11-9-4-7(6-12)2-3-8(9)5-10-11/h2-6H,1H3
• InChIKey: YVMQGPATHPKGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-6-carbaldehyde
• IUPAC Traditional name: 1-methylindazole-6-carbaldehyde
• Synonyms: 6-Formyl-1-methyl-1H-indazole; 1-Methyl-1H-indazole-6-carboxaldehyde

Database IDs

• CAS Number: 1092351-51-3
• MDL Number: MFCD11109366
• PubChem SID: 162030200
• PubChem CID: 37818596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1324759
• LogD (pH = 7.4): 1.132486
• Log P: 1.1324861
• Molar Refractivity: 57.8731 cm^3
• Polarizability: 18.306726 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/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%