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

• ChemBase ID: 76677
• Molecular Formular: C4H3N3O
• Molecular Mass: 109.08612
• Monoisotopic Mass: 109.02761173
• SMILES: n1cc(c(o1)N)C#N
• Canonical SMILES: Nc1oncc1C#N
• InChI: InChI=1S/C4H3N3O/c5-1-3-2-7-8-4(3)6/h2H,6H2
• InChIKey: HAZRYIRJNFYOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1,2-oxazole-4-carbonitrile
• Synonyms: 5-amino-4-isoxazolecarbonitrile; 5-Aminoisoxazole-4-carbonitrile

Database IDs

• CAS Number: 98027-17-9
• MDL Number: MFCD00128284
• PubChem SID: 162041581
• PubChem CID: 312128

CALCULATED PROPERTIES

• Acid pKa: 13.981825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5457527
• LogD (pH = 7.4): -0.5457477
• Log P: -0.5457475
• Molar Refractivity: 27.1753 cm^3
• Polarizability: 9.393548 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.577

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%