6-iodo-1H-indazole

• ChemBase ID: 63416
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: n1[nH]c2cc(I)ccc2c1
• Canonical SMILES: Ic1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5IN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
• InChIKey: RSGAXJZKQDNFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1H-indazole
• IUPAC Traditional name: 6-iodo-1H-indazole
• Synonyms: 6-Iodoindazole; 6-Iodo-1H-indazole

Database IDs

• CAS Number: 261953-36-0
• MDL Number: MFCD04114695
• PubChem SID: 162029155
• PubChem CID: 12991241

CALCULATED PROPERTIES

• Acid pKa: 11.770268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2252321
• LogD (pH = 7.4): 2.2252338
• Log P: 2.2252522
• Molar Refractivity: 49.4356 cm^3
• Polarizability: 19.698816 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%