4-iodo-1-methyl-1H-indazole

• ChemBase ID: 287641
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: Cn1ncc2c1cccc2I
• Canonical SMILES: Ic1cccc2c1cnn2C
• InChI: InChI=1S/C8H7IN2/c1-11-8-4-2-3-7(9)6(8)5-10-11/h2-5H,1H3
• InChIKey: UAOIHDMXVVPOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-indazole
• IUPAC Traditional name: 4-iodo-1-methylindazole
• Synonyms: 4-Iodo-1-methyl-1H-indazole

Database IDs

• CAS Number: 935661-15-7
• PubChem SID: 180673172
• PubChem CID: 45480524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3489182
• LogD (pH = 7.4): 2.3489282
• Log P: 2.3489282
• Molar Refractivity: 64.6516 cm^3
• Polarizability: 21.44482 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%