7-chloro-3-iodo-1H-indazole

• ChemBase ID: 291522
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: Ic1n[nH]c2c1cccc2Cl
• Canonical SMILES: Clc1cccc2c1[nH]nc2I
• InChI: InChI=1S/C7H4ClIN2/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H,10,11)
• InChIKey: FTMZPQUNZZQFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-iodo-1H-indazole
• IUPAC Traditional name: 7-chloro-3-iodo-1H-indazole
• Synonyms: 7-Chloro-3-iodo-1H-indazole

Database IDs

• CAS Number: 885522-00-9
• MDL Number: MFCD07781602
• PubChem SID: 180677053
• PubChem CID: 24728215

CALCULATED PROPERTIES

• Acid pKa: 8.611315
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.861556
• LogD (pH = 7.4): 2.8366277
• Log P: 2.8618844
• Molar Refractivity: 53.9485 cm^3
• Polarizability: 21.784264 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%