5-amino-1,3-oxazole-4-carboxamide

• ChemBase ID: 798434
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: o1cnc(c1N)C(=O)N
• Canonical SMILES: NC(=O)c1ncoc1N
• InChI: InChI=1S/C4H5N3O2/c5-3(8)2-4(6)9-1-7-2/h1H,6H2,(H2,5,8)
• InChIKey: YFPOLIPFJALTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1,3-oxazole-4-carboxamide
• Synonyms: 5-aminooxazole-4-carboxamide

Database IDs

• CAS Number: 30380-27-9

CALCULATED PROPERTIES

• Acid pKa: 13.694674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9380113
• LogD (pH = 7.4): -0.93800706
• Log P: -0.9380071
• Molar Refractivity: 29.4275 cm^3
• Polarizability: 10.491771 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%