dimethyl-1,3-oxazole-5-carbohydrazide

• ChemBase ID: 57574
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(nc(c(o1)C(=O)NN)C)C
• Canonical SMILES: Cc1nc(oc1C(=O)NN)C
• InChI: InChI=1S/C6H9N3O2/c1-3-5(6(10)9-7)11-4(2)8-3/h7H2,1-2H3,(H,9,10)
• InChIKey: IYKYFKMTXFBYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-oxazole-5-carbohydrazide
• IUPAC Traditional name: dimethyl-1,3-oxazole-5-carbohydrazide
• Synonyms: 2,4-Dimethyl-1,3-oxazole-5-carbohydrazide

Database IDs

• CAS Number: 89598-65-2
• MDL Number: MFCD12827519
• PubChem SID: 162062337
• PubChem CID: 45122691

CALCULATED PROPERTIES

• Acid pKa: 11.997865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3567612
• LogD (pH = 7.4): -1.3562782
• Log P: -1.3562622
• Molar Refractivity: 39.2396 cm^3
• Polarizability: 14.220571 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false