6-(1-methylpiperidin-4-yl)-1H-indazole

• ChemBase ID: 813005
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1n[nH]c2cc(ccc12)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C13H17N3/c1-16-6-4-10(5-7-16)11-2-3-12-9-14-15-13(12)8-11/h2-3,8-10H,4-7H2,1H3,(H,14,15)
• InChIKey: DCOCFWGGMOZSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methylpiperidin-4-yl)-1H-indazole
• IUPAC Traditional name: 6-(1-methylpiperidin-4-yl)-1H-indazole
• Synonyms: 6-(1-METHYL-PIPERIDIN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-33-3

CALCULATED PROPERTIES

• Acid pKa: 12.717778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4815434
• LogD (pH = 7.4): 0.040170897
• Log P: 1.7844205
• Molar Refractivity: 66.7888 cm^3
• Polarizability: 26.46317 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%