5,7-dichloro-3-iodo-1H-indazole

• ChemBase ID: 810252
• Molecular Formular: C7H3Cl2IN2
• Molecular Mass: 312.92259
• Monoisotopic Mass: 311.87180147
• SMILES: c1(n[nH]c2c(cc(cc12)Cl)Cl)I
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(I)n[nH]2
• InChI: InChI=1S/C7H3Cl2IN2/c8-3-1-4-6(5(9)2-3)11-12-7(4)10/h1-2H,(H,11,12)
• InChIKey: PANBUJPQIXLTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-3-iodo-1H-indazole
• IUPAC Traditional name: 5,7-dichloro-3-iodo-1H-indazole
• Synonyms: 5,7-DICHLORO-3-IODO-1H-INDAZOLE

Database IDs

• CAS Number: 885271-35-2

CALCULATED PROPERTIES

• Acid pKa: 8.510933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4655154
• LogD (pH = 7.4): 3.4343505
• Log P: 3.465929
• Molar Refractivity: 58.7533 cm^3
• Polarizability: 23.769793 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%