3-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 261439
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(nnc(o1)C)C1NCc2c(C1)cccc2
• Canonical SMILES: Cc1nnc(o1)C1NCc2c(C1)cccc2
• InChI: InChI=1S/C12H13N3O/c1-8-14-15-12(16-8)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,11,13H,6-7H2,1H3
• InChIKey: OEICBVMYDPSCBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD17976967
• PubChem SID: 164317349
• PubChem CID: 50987768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15733874
• LogD (pH = 7.4): 0.65403384
• Log P: 0.6855835
• Molar Refractivity: 61.6668 cm^3
• Polarizability: 23.031979 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%