5-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole

• ChemBase ID: 813023
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1n[nH]c2ccc(cc12)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C13H15N3/c1-16-6-4-10(5-7-16)11-2-3-13-12(8-11)9-14-15-13/h2-4,8-9H,5-7H2,1H3,(H,14,15)
• InChIKey: XMNMKECUETVISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazole
• Synonyms: 5-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-72-0

CALCULATED PROPERTIES

• Acid pKa: 12.16285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2233833
• LogD (pH = 7.4): 0.5231431
• Log P: 1.6734818
• Molar Refractivity: 67.4848 cm^3
• Polarizability: 26.391752 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%