5-methyl-1-[2-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

• ChemBase ID: 275948
• Molecular Formular: C19H21Cl2N5O2
• Molecular Mass: 422.30834
• Monoisotopic Mass: 421.1072303
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(Cc3cnccc3)CC2)ccc1.Cl.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C19H19N5O2.2ClH/c1-13-18(19(25)26)21-22-24(13)17-6-2-5-15-12-23(9-7-16(15)17)11-14-4-3-8-20-10-14;;/h2-6,8,10H,7,9,11-12H2,1H3,(H,25,26);2*1H
• InChIKey: GQENBKZAEWBKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381985
• PubChem SID: 164331858
• PubChem CID: 54593933

CALCULATED PROPERTIES

• Acid pKa: 2.769235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32517788
• LogD (pH = 7.4): -0.43845424
• Log P: -0.3251747
• Molar Refractivity: 99.1186 cm^3
• Polarizability: 37.401707 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%