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

• ChemBase ID: 275437
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)C2CCOCC2)ccc1.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)C1CCOCC1.Cl
• InChI: InChI=1S/C18H22N4O3.ClH/c1-12-17(18(23)24)19-20-22(12)16-4-2-3-13-11-21(8-5-15(13)16)14-6-9-25-10-7-14;/h2-4,14H,5-11H2,1H3,(H,23,24);1H
• InChIKey: STUUGTOIAMGGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381872
• PubChem SID: 164331347
• PubChem CID: 54593683

CALCULATED PROPERTIES

• Acid pKa: 2.8332212
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8677218
• LogD (pH = 7.4): -0.912007
• Log P: -0.8685247
• Molar Refractivity: 95.1384 cm^3
• Polarizability: 36.05303 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -0.84

Product Information

• Purity: 95%