1,3-oxazole-2-carbohydrazide

• ChemBase ID: 811994
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: o1c(ncc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ncco1
• InChI: InChI=1S/C4H5N3O2/c5-7-3(8)4-6-1-2-9-4/h1-2H,5H2,(H,7,8)
• InChIKey: VXJFZRUFEGHQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-2-carbohydrazide
• IUPAC Traditional name: 1,3-oxazole-2-carbohydrazide
• Synonyms: OXAZOLE-2-CARBOXYLIC ACID HYDRAZIDE

Database IDs

• CAS Number: 90831-48-4

CALCULATED PROPERTIES

• Acid pKa: 11.89313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1534796
• LogD (pH = 7.4): -1.1531698
• Log P: -1.1531533
• Molar Refractivity: 29.8071 cm^3
• Polarizability: 10.746492 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%