3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide

• ChemBase ID: 101554
• Molecular Formular: C11H9Cl2N3O2
• Molecular Mass: 286.11406
• Monoisotopic Mass: 285.0071819
• SMILES: c1(c(c(on1)C)C(=O)NN)c1c(Cl)cccc1Cl
• Canonical SMILES: NNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H9Cl2N3O2/c1-5-8(11(17)15-14)10(16-18-5)9-6(12)3-2-4-7(9)13/h2-4H,14H2,1H3,(H,15,17)
• InChIKey: IVYIDBDPOPYCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
• Synonyms: 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbohydrazide

Database IDs

• CAS Number: 263255-98-7
• MDL Number: MFCD00118616
• PubChem SID: 162087121
• PubChem CID: 2803333

CALCULATED PROPERTIES

• Acid pKa: 13.27802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.332166
• LogD (pH = 7.4): 2.3326752
• Log P: 2.3326821
• Molar Refractivity: 70.586 cm^3
• Polarizability: 27.133738 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%