5-(6-methylpyridin-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115840
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(oc(nn1)N)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nnc(o1)N
• InChI: InChI=1S/C8H8N4O/c1-5-3-2-4-6(10-5)7-11-12-8(9)13-7/h2-4H,1H3,(H2,9,12)
• InChIKey: DKQVSXHRKAGNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methylpyridin-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(6-methylpyridin-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(6-methylpyridin-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1016757-57-5
• MDL Number: MFCD09808581
• PubChem SID: 162100464
• PubChem CID: 20116426

CALCULATED PROPERTIES

• Acid pKa: 12.312445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1343263
• LogD (pH = 7.4): 0.1343229
• Log P: 0.1343279
• Molar Refractivity: 58.3215 cm^3
• Polarizability: 17.748224 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.212

Product Information

• Purity: 95+%