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

• ChemBase ID: 73871
• Molecular Formular: C8H8IN3
• Molecular Mass: 273.07369
• Monoisotopic Mass: 272.97629527
• SMILES: n1(c2c(c(ccc2)I)c(n1)N)C
• Canonical SMILES: Ic1cccc2c1c(N)nn2C
• InChI: InChI=1S/C8H8IN3/c1-12-6-4-2-3-5(9)7(6)8(10)11-12/h2-4H,1H3,(H2,10,11)
• InChIKey: DYHNOSXMWMDZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864803
• PubChem SID: 162038790
• PubChem CID: 16124833

CALCULATED PROPERTIES

• Acid pKa: 19.760035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1138523
• LogD (pH = 7.4): 2.1144521
• Log P: 2.1144598
• Molar Refractivity: 69.6655 cm^3
• Polarizability: 22.607895 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true