5-bromo-1-(propan-2-yl)-1H-indazole

• ChemBase ID: 291563
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: CC(n1ncc2c1ccc(Br)c2)C
• Canonical SMILES: Brc1ccc2c(c1)cnn2C(C)C
• InChI: InChI=1S/C10H11BrN2/c1-7(2)13-10-4-3-9(11)5-8(10)6-12-13/h3-7H,1-2H3
• InChIKey: ZHTBELQDIVCDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(propan-2-yl)-1H-indazole
• IUPAC Traditional name: 5-bromo-1-isopropylindazole
• Synonyms: 5-Bromo-1-isopropyl-1H-indazole

Database IDs

• CAS Number: 1280786-83-5
• MDL Number: MFCD18783165
• PubChem SID: 180677094
• PubChem CID: 53216940

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9621074
• LogD (pH = 7.4): 2.962119
• Log P: 2.9621193
• Molar Refractivity: 68.0793 cm^3
• Polarizability: 22.768099 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%