5-iodo-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 810734
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: c12[nH]c(nc1cc(cc2)I)N
• Canonical SMILES: Ic1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C7H6IN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: ZWCSKUASORKDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-iodo-1H-1,3-benzodiazol-2-amine
• Synonyms: 5-IODO-1H-BENZIMIDAZOLE-2-AMINE

Database IDs

• CAS Number: 1060803-19-1

CALCULATED PROPERTIES

• Acid pKa: 12.477483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.65281224
• LogD (pH = 7.4): 1.4515114
• Log P: 2.0437725
• Molar Refractivity: 52.5047 cm^3
• Polarizability: 20.870108 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%