3-iodo-6-methoxy-1H-indazole

• ChemBase ID: 65327
• Molecular Formular: C8H7IN2O
• Molecular Mass: 274.05845
• Monoisotopic Mass: 273.96031085
• SMILES: c1c(cc2c(c1)c(n[nH]2)I)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C8H7IN2O/c1-12-5-2-3-6-7(4-5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
• InChIKey: OHXDNTHWTHMKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-methoxy-1H-indazole
• IUPAC Traditional name: 3-iodo-6-methoxy-1H-indazole
• Synonyms: 3-Iodo-6-methoxy-1H-indazole

Database IDs

• CAS Number: 936138-17-9
• MDL Number: MFCD09266218
• PubChem SID: 162031066
• PubChem CID: 27274685

CALCULATED PROPERTIES

• Acid pKa: 11.386064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.100167
• LogD (pH = 7.4): 2.1001248
• Log P: 2.1001685
• Molar Refractivity: 55.6069 cm^3
• Polarizability: 22.355635 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%