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

• ChemBase ID: 275478
• Molecular Formular: C15H19ClN4O3
• Molecular Mass: 338.78936
• Monoisotopic Mass: 338.11456817
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)CCO)ccc1.Cl
• Canonical SMILES: OCCN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl
• InChI: InChI=1S/C15H18N4O3.ClH/c1-10-14(15(21)22)16-17-19(10)13-4-2-3-11-9-18(7-8-20)6-5-12(11)13;/h2-4,20H,5-9H2,1H3,(H,21,22);1H
• InChIKey: RPCNNNZUYWXXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917368
• PubChem SID: 164331388
• PubChem CID: 53620294

CALCULATED PROPERTIES

• Acid pKa: 2.7415981
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5188107
• LogD (pH = 7.4): -1.5714885
• Log P: -1.5196589
• Molar Refractivity: 82.9552 cm^3
• Polarizability: 31.194645 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -1.177

Product Information

• Purity: 95%