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

• ChemBase ID: 78407
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: [nH]1c2cccc(c2c(n1)I)C
• Canonical SMILES: Cc1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C8H7IN2/c1-5-3-2-4-6-7(5)8(9)11-10-6/h2-4H,1H3,(H,10,11)
• InChIKey: PXSVQQMMVAVJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methyl-1H-indazole
• IUPAC Traditional name: 3-iodo-4-methyl-1H-indazole
• Synonyms: 3-Iodo-4-methyl-1H-indazole

Database IDs

• CAS Number: 885522-63-4
• MDL Number: MFCD07781537
• PubChem SID: 162043174
• PubChem CID: 24728823

CALCULATED PROPERTIES

• Acid pKa: 11.549602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7712593
• LogD (pH = 7.4): 2.7712312
• Log P: 2.7712612
• Molar Refractivity: 54.1849 cm^3
• Polarizability: 21.539465 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%; 98%