3-iodo-1H-indazol-5-amine

• ChemBase ID: 63524
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: c12c(n[nH]c1ccc(c2)N)I
• Canonical SMILES: Nc1ccc2c(c1)c(I)n[nH]2
• InChI: InChI=1S/C7H6IN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: HORRIHWEYDDYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazol-5-amine
• IUPAC Traditional name: 3-iodo-1H-indazol-5-amine
• Synonyms: 5-Amino-3-iodo-1H-indazole; 3-Iodo-1H-indazol-5-amine

Database IDs

• CAS Number: 599183-36-5
• MDL Number: MFCD07781656
• PubChem SID: 162029263
• PubChem CID: 22567269

CALCULATED PROPERTIES

• Acid pKa: 11.900565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4278098
• LogD (pH = 7.4): 1.4288865
• Log P: 1.4289138
• Molar Refractivity: 53.8441 cm^3
• Polarizability: 20.964043 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%; 95+%; 97%