4-(1H-indazol-5-yl)-1-methylpiperidin-4-ol

• ChemBase ID: 813018
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: C1(CCN(CC1)C)(O)c1ccc2[nH]ncc2c1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C13H17N3O/c1-16-6-4-13(17,5-7-16)11-2-3-12-10(8-11)9-14-15-12/h2-3,8-9,17H,4-7H2,1H3,(H,14,15)
• InChIKey: HOZYPTAPNAJOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indazol-5-yl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-(1H-indazol-5-yl)-1-methylpiperidin-4-ol
• Synonyms: 4-(1H-INDAZOL-5-YL)-1-METHYL-PIPERIDIN-4-OL

Database IDs

• CAS Number: 885272-62-8

CALCULATED PROPERTIES

• Acid pKa: 12.092965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.415427
• LogD (pH = 7.4): -0.6684621
• Log P: 0.47953275
• Molar Refractivity: 68.2297 cm^3
• Polarizability: 27.116035 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%