3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanehydrazide

• ChemBase ID: 250310
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1c(oc(n1)CCC(=O)NN)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CCc1nnc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C12H14N4O2/c1-8-2-4-9(5-3-8)12-16-15-11(18-12)7-6-10(17)14-13/h2-5H,6-7,13H2,1H3,(H,14,17)
• InChIKey: QPVBYQWBOCEGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanehydrazide
• IUPAC Traditional name: 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanehydrazide
• Synonyms: 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanohydrazide

Database IDs

• MDL Number: MFCD07344317
• PubChem SID: 164306220
• PubChem CID: 7130896

CALCULATED PROPERTIES

• Acid pKa: 12.258082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33483705
• LogD (pH = 7.4): 0.3373486
• Log P: 0.33738634
• Molar Refractivity: 78.7667 cm^3
• Polarizability: 25.650091 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 220°C
• Hydrophobicity(logP): -0.858

Product Information

• Purity: 95%