5-bromo-3-butyl-1H-indazole

• ChemBase ID: 291555
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: CCCCc1n[nH]c2c1cc(Br)cc2
• Canonical SMILES: CCCCc1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C11H13BrN2/c1-2-3-4-10-9-7-8(12)5-6-11(9)14-13-10/h5-7H,2-4H2,1H3,(H,13,14)
• InChIKey: ZDURTHFQVOZAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-butyl-1H-indazole
• IUPAC Traditional name: 5-bromo-3-butyl-1H-indazole
• Synonyms: 5-Bromo-3-butyl-1H-indazole

Database IDs

• CAS Number: 1314988-13-0
• MDL Number: MFCD19684137
• PubChem SID: 180677086
• PubChem CID: 54759036

CALCULATED PROPERTIES

• Acid pKa: 14.169798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7859738
• LogD (pH = 7.4): 3.786102
• Log P: 3.7861037
• Molar Refractivity: 62.1163 cm^3
• Polarizability: 24.600063 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%