3-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

• ChemBase ID: 238446
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1c(oc(n1)/C=C/C(=O)O)C(C)C
• Canonical SMILES: CC(c1nnc(o1)/C=C/C(=O)O)C
• InChI: InChI=1S/C8H10N2O3/c1-5(2)8-10-9-6(13-8)3-4-7(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: CQPZNSOWDZTHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-(5-isopropyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
• Synonyms: 3-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD20492388
• PubChem SID: 164294356
• PubChem CID: 71691539

CALCULATED PROPERTIES

• Acid pKa: 3.4962873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2857935
• LogD (pH = 7.4): -2.667028
• Log P: 0.7094685
• Molar Refractivity: 47.0297 cm^3
• Polarizability: 16.869392 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.112

Product Information

• Purity: 95%