3-iodo-7-methyl-1H-indazole

• ChemBase ID: 806284
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: c1(n[nH]c2c(cccc12)C)I
• Canonical SMILES: Cc1cccc2c1[nH]nc2I
• InChI: InChI=1S/C8H7IN2/c1-5-3-2-4-6-7(5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
• InChIKey: WYUIOANIHMLVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-7-methyl-1H-indazole
• IUPAC Traditional name: 3-iodo-7-methyl-1H-indazole
• Synonyms: 3-IODO-7-METHYL (1H)INDAZOLE

Database IDs

• CAS Number: 847906-27-8

CALCULATED PROPERTIES

• Acid pKa: 10.906328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7712576
• LogD (pH = 7.4): 2.7711291
• Log P: 2.7712612
• Molar Refractivity: 54.1849 cm^3
• Polarizability: 21.540117 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%