3-iodo-1H-indazol-6-amine

• ChemBase ID: 63525
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: n1[nH]c2cc(N)ccc2c1I
• Canonical SMILES: Nc1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C7H6IN3/c8-7-5-2-1-4(9)3-6(5)10-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: QSRGYTWPGHFSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazol-6-amine
• IUPAC Traditional name: 3-iodo-1H-indazol-6-amine
• Synonyms: 3-Iodo-1H-indazol-6-amine

Database IDs

• CAS Number: 885519-20-0
• MDL Number: MFCD07781651
• PubChem SID: 162029264
• PubChem CID: 24728246

CALCULATED PROPERTIES

• Acid pKa: 13.680852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4272833
• LogD (pH = 7.4): 1.4288931
• Log P: 1.4289138
• Molar Refractivity: 53.8441 cm^3
• Polarizability: 20.962738 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%