4-(bromomethyl)-1-methyl-1H-indazole

• ChemBase ID: 65128
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c1ccc2n(ncc2c1CBr)C
• Canonical SMILES: BrCc1cccc2c1cnn2C
• InChI: InChI=1S/C9H9BrN2/c1-12-9-4-2-3-7(5-10)8(9)6-11-12/h2-4,6H,5H2,1H3
• InChIKey: VMSIVUQHLANBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methyl-1H-indazole
• IUPAC Traditional name: 4-(bromomethyl)-1-methylindazole
• Synonyms: 4-(Bromomethyl)-1-methyl-1H-indazole

Database IDs

• CAS Number: 1092961-03-9
• MDL Number: MFCD11052619
• PubChem SID: 162030867
• PubChem CID: 46839918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.192708
• LogD (pH = 7.4): 2.192721
• Log P: 2.1927211
• Molar Refractivity: 64.1395 cm^3
• Polarizability: 20.842115 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%