4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,2,5-oxadiazol-3-ol

• ChemBase ID: 76574
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1c(O)c(no1)N1Cc2c(cccc2)CC1
• Canonical SMILES: Oc1nonc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H11N3O2/c15-11-10(12-16-13-11)14-6-5-8-3-1-2-4-9(8)7-14/h1-4H,5-7H2,(H,13,15)
• InChIKey: AFSOJQIZEZLKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,2,5-oxadiazol-3-ol
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,5-oxadiazol-3-ol
• Synonyms: 4-[3,4-Dihydroisoquinolin-2(1H)-yl]-1,2,5-oxadiazol-3-ol; 4-[3,4-Dihydroisoquinolin-2(1H)-yl]-3-hydroxy-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD02320911
• PubChem SID: 162041478
• PubChem CID: 1415518

CALCULATED PROPERTIES

• Acid pKa: 3.5527294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88134164
• LogD (pH = 7.4): 0.72964364
• Log P: 2.3198464
• Molar Refractivity: 61.3873 cm^3
• Polarizability: 21.528698 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant