3-(chloromethyl)-1-methyl-1H-indazole

• ChemBase ID: 101085
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: n1n(c2c(c1CCl)cccc2)C
• Canonical SMILES: ClCc1nn(c2c1cccc2)C
• InChI: InChI=1S/C9H9ClN2/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6H2,1H3
• InChIKey: LYLGQIOTMAQQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-1H-indazole
• IUPAC Traditional name: 3-(chloromethyl)-1-methylindazole
• Synonyms: 3-(chloromethyl)-1-methyl-1H-indazole

Database IDs

• CAS Number: 1578-97-8
• MDL Number: MFCD08060497
• PubChem SID: 162086716
• PubChem CID: 7537470

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0886934
• LogD (pH = 7.4): 2.0886977
• Log P: 2.0886977
• Molar Refractivity: 60.6338 cm^3
• Polarizability: 20.056702 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Purity: 97%