5-bromo-1-propyl-1H-indazole

• ChemBase ID: 291564
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: CCCn1ncc2c1ccc(Br)c2
• Canonical SMILES: CCCn1ncc2c1ccc(c2)Br
• InChI: InChI=1S/C10H11BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12-13/h3-4,6-7H,2,5H2,1H3
• InChIKey: RUOLNROUDXPCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-propyl-1H-indazole
• IUPAC Traditional name: 5-bromo-1-propylindazole
• Synonyms: 5-Bromo-1-propyl-1H-indazole

Database IDs

• CAS Number: 1280786-76-6
• MDL Number: MFCD18434481
• PubChem SID: 180677095
• PubChem CID: 53217447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.068054
• LogD (pH = 7.4): 3.0680666
• Log P: 3.0680668
• Molar Refractivity: 68.1845 cm^3
• Polarizability: 22.76815 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%