3-amino-1,2-oxazole-4-carbonitrile

• ChemBase ID: 101953
• Molecular Formular: C4H3N3O
• Molecular Mass: 109.08612
• Monoisotopic Mass: 109.02761173
• SMILES: c1(c(noc1)N)C#N
• Canonical SMILES: Nc1nocc1C#N
• InChI: InChI=1S/C4H3N3O/c5-1-3-2-8-7-4(3)6/h2H,(H2,6,7)
• InChIKey: LNFYBZNMQYBIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1,2-oxazole-4-carbonitrile
• Synonyms: 3-aminoisoxazole-4-carbonitrile

Database IDs

• CAS Number: 258518-65-9
• MDL Number: MFCD00221024
• PubChem SID: 162088176
• PubChem CID: 2797779

CALCULATED PROPERTIES

• Acid pKa: 15.13011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.040584292
• LogD (pH = 7.4): -0.04058107
• Log P: -0.04058102
• Molar Refractivity: 28.2355 cm^3
• Polarizability: 9.3879 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%