5-bromo-1-butyl-1H-indazole

• ChemBase ID: 291553
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: CCCCn1ncc2c1ccc(Br)c2
• Canonical SMILES: CCCCn1ncc2c1ccc(c2)Br
• InChI: InChI=1S/C11H13BrN2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13-14/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: WZKCPFIDHKMCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-butyl-1H-indazole
• IUPAC Traditional name: 5-bromo-1-butylindazole
• Synonyms: 5-Bromo-1-butyl-1H-indazole

Database IDs

• CAS Number: 1280786-85-7
• MDL Number: MFCD18434479
• PubChem SID: 180677084
• PubChem CID: 53217445

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5126226
• LogD (pH = 7.4): 3.5126352
• Log P: 3.5126355
• Molar Refractivity: 72.7855 cm^3
• Polarizability: 24.600061 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%