1,2-oxazole-4-carbohydrazide

• ChemBase ID: 810250
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: o1ncc(c1)C(=O)NN
• Canonical SMILES: NNC(=O)c1conc1
• InChI: InChI=1S/C4H5N3O2/c5-7-4(8)3-1-6-9-2-3/h1-2H,5H2,(H,7,8)
• InChIKey: UYPJVBNVGXEBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-4-carbohydrazide
• IUPAC Traditional name: 1,2-oxazole-4-carbohydrazide
• Synonyms: ISOXAZOLE-4-CARBOXYLIC ACID HYDRAZIDE

Database IDs

• CAS Number: 885273-78-9

CALCULATED PROPERTIES

• Acid pKa: 12.222563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1085615
• LogD (pH = 7.4): -1.1080565
• Log P: -1.1080441
• Molar Refractivity: 31.0625 cm^3
• Polarizability: 10.744078 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%