1,3-oxazole-4-carbohydrazide

• ChemBase ID: 78148
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: O=C(c1cocn1)NN
• Canonical SMILES: NNC(=O)c1cocn1
• InChI: InChI=1S/C4H5N3O2/c5-7-4(8)3-1-9-2-6-3/h1-2H,5H2,(H,7,8)
• InChIKey: BJKXXQQGEZGQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-4-carbohydrazide
• IUPAC Traditional name: 1,3-oxazole-4-carbohydrazide
• Synonyms: 1,3-Oxazole-4-carboxylic acid hydrazide; 1,3-Oxazole-4-carbohydrazide; OXAZOLE-4-CARBOXYLIC ACID HYDRAZIDE

Database IDs

• CAS Number: 885274-12-4
• PubChem SID: 162042963
• PubChem CID: 49761715

CALCULATED PROPERTIES

• Acid pKa: 11.82155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1452985
• LogD (pH = 7.4): -1.1448681
• Log P: -1.1448479
• Molar Refractivity: 29.9579 cm^3
• Polarizability: 10.742935 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%