4-iodo-1H-indazol-3-amine

• ChemBase ID: 43968
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: n1c(c2c([nH]1)cccc2I)N
• Canonical SMILES: Ic1cccc2c1c(N)n[nH]2
• InChI: InChI=1S/C7H6IN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
• InChIKey: OEQIVIYSUJXCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-indazol-3-amine
• IUPAC Traditional name: 4-iodo-1H-indazol-3-amine
• Synonyms: 4-Iodo-1H-indazol-3-amine; 4-Iodo-1H-indazol-3-ylamine; 3-Amino-4-iodo-1H-indazole

Database IDs

• CAS Number: 599191-73-8
• MDL Number: MFCD03426697
• PubChem SID: 162048731
• PubChem CID: 4057787

CALCULATED PROPERTIES

• Acid pKa: 15.090537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9899143
• LogD (pH = 7.4): 1.9907727
• Log P: 1.9907837
• Molar Refractivity: 54.4495 cm^3
• Polarizability: 20.868284 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 155 °C; 154-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%