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

• ChemBase ID: 87510
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: [nH]1c2ccc(cc2c(n1)N)I
• Canonical SMILES: Ic1ccc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C7H6IN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
• InChIKey: GBUVSJWTWOWRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88805-76-9
• MDL Number: MFCD09261138
• PubChem SID: 162074550
• PubChem CID: 20135868

CALCULATED PROPERTIES

• Acid pKa: 15.234721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9896345
• LogD (pH = 7.4): 1.9907693
• Log P: 1.9907837
• Molar Refractivity: 54.4495 cm^3
• Polarizability: 20.863262 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C; 177-179°C

Safety Information

• Storage Warning: Harmful/Store under Argon; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%