1-(2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 273050
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)CC)ccc1
• Canonical SMILES: CCN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-3-18-8-7-12-11(9-18)5-4-6-13(12)19-10(2)14(15(20)21)16-17-19/h4-6H,3,7-9H2,1-2H3,(H,20,21)
• InChIKey: OSHDCZQIBIKZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18838673
• PubChem SID: 164328960
• PubChem CID: 54592733

CALCULATED PROPERTIES

• Acid pKa: 2.8283513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47229177
• LogD (pH = 7.4): -0.4825427
• Log P: -0.47207597
• Molar Refractivity: 81.4115 cm^3
• Polarizability: 30.553638 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%