2-amino-5-(propan-2-yl)-4,5-dihydro-1,3-oxazol-4-one

• ChemBase ID: 243634
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1=C(OC(C1=O)C(C)C)N
• Canonical SMILES: CC(C1OC(=NC1=O)N)C
• InChI: InChI=1S/C6H10N2O2/c1-3(2)4-5(9)8-6(7)10-4/h3-4H,1-2H3,(H2,7,8,9)
• InChIKey: ZAWTZALBLQKRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(propan-2-yl)-4,5-dihydro-1,3-oxazol-4-one
• IUPAC Traditional name: 2-amino-5-isopropyl-5H-1,3-oxazol-4-one
• Synonyms: 2-amino-5-isopropyl-1,3-oxazol-4(5H)-one

Database IDs

• CAS Number: 15900-26-2
• MDL Number: MFCD01624169
• PubChem SID: 164299544
• PubChem CID: 4961729

CALCULATED PROPERTIES

• Acid pKa: 8.82214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3196295
• LogD (pH = 7.4): 0.30374232
• Log P: 0.31985778
• Molar Refractivity: 34.8339 cm^3
• Polarizability: 13.744505 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.258

Product Information

• Purity: 95%