5-bromo-2-methyl-2H-indazole-3-carbaldehyde

• ChemBase ID: 67608
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1n(c(c2cc(ccc12)Br)C=O)C
• Canonical SMILES: Cn1nc2c(c1C=O)cc(cc2)Br
• InChI: InChI=1S/C9H7BrN2O/c1-12-9(5-13)7-4-6(10)2-3-8(7)11-12/h2-5H,1H3
• InChIKey: LCFUFGSPCPOBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-2H-indazole-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-methylindazole-3-carbaldehyde
• Synonyms: 5-Bromo-2-methyl-2H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 1251023-52-5
• MDL Number: MFCD11520882
• PubChem SID: 162033343
• PubChem CID: 56763834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1776867
• LogD (pH = 7.4): 2.177689
• Log P: 2.177689
• Molar Refractivity: 65.1239 cm^3
• Polarizability: 21.077421 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%