5-(1-methylpiperidin-4-yl)-1H-indazole

• ChemBase ID: 813014
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1n[nH]c2ccc(cc12)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C13H17N3/c1-16-6-4-10(5-7-16)11-2-3-13-12(8-11)9-14-15-13/h2-3,8-10H,4-7H2,1H3,(H,14,15)
• InChIKey: ZQMVGZWZVMGNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methylpiperidin-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(1-methylpiperidin-4-yl)-1H-indazole
• Synonyms: 5-(1-METHYL-PIPERIDIN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-53-7

CALCULATED PROPERTIES

• Acid pKa: 12.408398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4797733
• LogD (pH = 7.4): 0.044250563
• Log P: 1.7844205
• Molar Refractivity: 66.7888 cm^3
• Polarizability: 26.4634 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%