5-methyl-1-[2-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

• ChemBase ID: 275429
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)C(C)C)ccc1.Cl
• Canonical SMILES: CC(N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O)C.Cl
• InChI: InChI=1S/C16H20N4O2.ClH/c1-10(2)19-8-7-13-12(9-19)5-4-6-14(13)20-11(3)15(16(21)22)17-18-20;/h4-6,10H,7-9H2,1-3H3,(H,21,22);1H
• InChIKey: WJQAMQHQIYOGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917353
• PubChem SID: 164331339
• PubChem CID: 54593676

CALCULATED PROPERTIES

• Acid pKa: 2.8294396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.055671953
• LogD (pH = 7.4): -0.07419515
• Log P: -0.05569387
• Molar Refractivity: 85.8303 cm^3
• Polarizability: 32.39282 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.236

Product Information

• Purity: 95%