5-[4-(propan-2-yl)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 308187
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1c(nnc1N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(o1)N)C
• InChI: InChI=1S/C11H13N3O/c1-7(2)8-3-5-9(6-4-8)10-13-14-11(12)15-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: JRWCCUFACVZBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(propan-2-yl)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-isopropylphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-isopropylphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 49579-79-5
• MDL Number: MFCD09814985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0797882
• LogD (pH = 7.4): 2.079788
• Log P: 2.079789
• Molar Refractivity: 70.4497 cm^3
• Polarizability: 22.291656 Å^3
• Polar Surface Area: 64.94 Å^2