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

• ChemBase ID: 275496
• Molecular Formular: C16H22Cl2N4O3
• Molecular Mass: 389.27688
• Monoisotopic Mass: 388.10689594
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)CCOC)ccc1.Cl.Cl
• Canonical SMILES: COCCN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C16H20N4O3.2ClH/c1-11-15(16(21)22)17-18-20(11)14-5-3-4-12-10-19(8-9-23-2)7-6-13(12)14;;/h3-5H,6-10H2,1-2H3,(H,21,22);2*1H
• InChIKey: JJKNILPOJZVHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917371
• PubChem SID: 164331406
• PubChem CID: 53588707

CALCULATED PROPERTIES

• Acid pKa: 2.7440457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8757365
• LogD (pH = 7.4): -0.9206866
• Log P: -0.8766543
• Molar Refractivity: 87.7064 cm^3
• Polarizability: 33.10111 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.42

Product Information

• Purity: 95%