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

• ChemBase ID: 275017
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)Cc2ccccc2)ccc1.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H20N4O2.ClH/c1-14-19(20(25)26)21-22-24(14)18-9-5-8-16-13-23(11-10-17(16)18)12-15-6-3-2-4-7-15;/h2-9H,10-13H2,1H3,(H,25,26);1H
• InChIKey: ORVRSFULJYYPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839061
• PubChem SID: 164330927
• PubChem CID: 54593475

CALCULATED PROPERTIES

• Acid pKa: 2.834319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89590204
• LogD (pH = 7.4): 0.8015471
• Log P: 0.89519846
• Molar Refractivity: 101.2755 cm^3
• Polarizability: 38.299084 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.656

Product Information

• Purity: 95%