6-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 236644
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: S(=O)(=O)(N1CC(CCC1)C)c1cc2n(nnc2cc1)O
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1ccc2c(c1)n(O)nn2
• InChI: InChI=1S/C12H16N4O3S/c1-9-3-2-6-15(8-9)20(18,19)10-4-5-11-12(7-10)16(17)14-13-11/h4-5,7,9,17H,2-3,6,8H2,1H3
• InChIKey: PMRAQFZPNOWESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-(3-methylpiperidin-1-ylsulfonyl)-1,2,3-benzotriazol-1-ol
• Synonyms: 6-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,2,3-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD06345723
• PubChem SID: 164292554
• PubChem CID: 3641694

CALCULATED PROPERTIES

• Acid pKa: 5.878166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7465446
• LogD (pH = 7.4): -0.5802247
• Log P: 0.897699
• Molar Refractivity: 84.7069 cm^3
• Polarizability: 30.022116 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%