4,5-dimethyl 1-(piperidin-4-yl)-1H-1,2,3-triazole-4,5-dicarboxylate hydrochloride

• ChemBase ID: 260875
• Molecular Formular: C11H17ClN4O4
• Molecular Mass: 304.73008
• Monoisotopic Mass: 304.09383272
• SMILES: c1(c(nnn1C1CCNCC1)C(=O)OC)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1n(nnc1C(=O)OC)C1CCNCC1.Cl
• InChI: InChI=1S/C11H16N4O4.ClH/c1-18-10(16)8-9(11(17)19-2)15(14-13-8)7-3-5-12-6-4-7;/h7,12H,3-6H2,1-2H3;1H
• InChIKey: CJIFOBAJLOPRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1-(piperidin-4-yl)-1H-1,2,3-triazole-4,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 4,5-dimethyl 1-(piperidin-4-yl)-1,2,3-triazole-4,5-dicarboxylate hydrochloride
• Synonyms: 4,5-dimethyl 1-(piperidin-4-yl)-1H-1,2,3-triazole-4,5-dicarboxylate hydrochloride

Database IDs

• MDL Number: MFCD12197254
• PubChem SID: 164316785
• PubChem CID: 45791646

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4475086
• LogD (pH = 7.4): -2.831584
• Log P: -0.2232064
• Molar Refractivity: 77.0309 cm^3
• Polarizability: 25.209251 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.12

Product Information

• Purity: 95%