1-(2-amino-1,3-oxazol-5-yl)ethan-1-one

• ChemBase ID: 276608
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(oc(nc1)N)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(o1)N
• InChI: InChI=1S/C5H6N2O2/c1-3(8)4-2-7-5(6)9-4/h2H,1H3,(H2,6,7)
• InChIKey: BXULNSJILNIAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-1,3-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-1,3-oxazol-5-yl)ethanone
• Synonyms: 1-(2-amino-1,3-oxazol-5-yl)ethan-1-one; 1-(2-amino-1,3-oxazol-5-yl)ethanone

Database IDs

• CAS Number: 87005-17-2
• MDL Number: MFCD09909737
• PubChem SID: 164332518
• PubChem CID: 13082845

CALCULATED PROPERTIES

• Acid pKa: 13.500995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75191945
• LogD (pH = 7.4): -0.7518908
• Log P: -0.7518901
• Molar Refractivity: 31.2214 cm^3
• Polarizability: 11.29668 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%; 98%