2-amino-4,5-dihydro-1,3-oxazol-4-one

• ChemBase ID: 294518
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: O=C1N=C(N)OC1
• Canonical SMILES: O=C1COC(=N1)N
• InChI: InChI=1S/C3H4N2O2/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
• InChIKey: KVUPQEKUVSNRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dihydro-1,3-oxazol-4-one
• IUPAC Traditional name: 2-amino-5H-1,3-oxazol-4-one
• Synonyms: 2-Aminooxazol-4(5H)-one; 2-amino-4(5h)-oxazolone

Database IDs

• CAS Number: 17816-85-2
• MDL Number: MFCD00807941
• PubChem SID: 180680049
• PubChem CID: 437570

CALCULATED PROPERTIES

• Acid pKa: 8.110411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.137464
• LogD (pH = 7.4): -1.2135814
• Log P: -1.1364017
• Molar Refractivity: 21.3444 cm^3
• Polarizability: 8.310403 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%