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

• ChemBase ID: 276193
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)Cc2ncccc2)ccc1.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)Cc1ccccn1.Cl
• InChI: InChI=1S/C19H19N5O2.ClH/c1-13-18(19(25)26)21-22-24(13)17-7-4-5-14-11-23(10-8-16(14)17)12-15-6-2-3-9-20-15;/h2-7,9H,8,10-12H2,1H3,(H,25,26);1H
• InChIKey: ODYDXEJKQZJLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982348
• PubChem SID: 164332103
• PubChem CID: 54594053

CALCULATED PROPERTIES

• Acid pKa: 2.678277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23817278
• LogD (pH = 7.4): -0.48335955
• Log P: -0.24085294
• Molar Refractivity: 98.5964 cm^3
• Polarizability: 37.40254 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%