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

• ChemBase ID: 273049
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)C)ccc1
• Canonical SMILES: CN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C14H16N4O2/c1-9-13(14(19)20)15-16-18(9)12-5-3-4-10-8-17(2)7-6-11(10)12/h3-5H,6-8H2,1-2H3,(H,19,20)
• InChIKey: KQITYCIVQNVHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838672
• PubChem SID: 164328959
• PubChem CID: 53621917

CALCULATED PROPERTIES

• Acid pKa: 2.8271356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82912385
• LogD (pH = 7.4): -0.83462584
• Log P: -0.828775
• Molar Refractivity: 76.6629 cm^3
• Polarizability: 28.71533 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%