3-iodo-1,4-dimethyl-1H-indazole

• ChemBase ID: 78404
• Molecular Formular: C9H9IN2
• Molecular Mass: 272.08563
• Monoisotopic Mass: 271.9810463
• SMILES: n1(nc(c2c(cccc12)C)I)C
• Canonical SMILES: Cc1cccc2c1c(I)nn2C
• InChI: InChI=1S/C9H9IN2/c1-6-4-3-5-7-8(6)9(10)11-12(7)2/h3-5H,1-2H3
• InChIKey: MKEPETVCLUSGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1,4-dimethyl-1H-indazole
• IUPAC Traditional name: 3-iodo-1,4-dimethylindazole
• Synonyms: 3-iodo-1,4-dimethyl-1H-indazole; 1,4-Dimethyl-3-iodo-1H-indazole

Database IDs

• CAS Number: 1060817-19-7
• MDL Number: MFCD11053932
• PubChem SID: 162104457
• PubChem CID: 28064869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8949363
• LogD (pH = 7.4): 2.8949373
• Log P: 2.8949373
• Molar Refractivity: 69.4009 cm^3
• Polarizability: 23.284319 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive