5-bromo-3-(piperazin-1-yl)-1H-indazole

• ChemBase ID: 802191
• Molecular Formular: C11H13BrN4
• Molecular Mass: 281.15172
• Monoisotopic Mass: 280.03235844
• SMILES: c1(n[nH]c2ccc(cc12)Br)N1CCNCC1
• Canonical SMILES: Brc1ccc2c(c1)c(n[nH]2)N1CCNCC1
• InChI: InChI=1S/C11H13BrN4/c12-8-1-2-10-9(7-8)11(15-14-10)16-5-3-13-4-6-16/h1-2,7,13H,3-6H2,(H,14,15)
• InChIKey: XGGXRDOMYCKGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(piperazin-1-yl)-1H-indazole
• IUPAC Traditional name: 5-bromo-3-(piperazin-1-yl)-1H-indazole
• Synonyms: 1H-INDAZOLE, 5-BROMO-3-(1-PIPERAZINYL)-

Database IDs

• CAS Number: 944906-89-2

CALCULATED PROPERTIES

• Acid pKa: 15.078881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71186244
• LogD (pH = 7.4): 0.8721596
• Log P: 2.2316334
• Molar Refractivity: 69.1934 cm^3
• Polarizability: 26.641884 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%