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

• ChemBase ID: 41100
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: o1c(c(c(n1)C)C#N)N
• Canonical SMILES: N#Cc1c(N)onc1C
• InChI: InChI=1S/C5H5N3O/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
• InChIKey: HWUGKLXAHRZZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-methyl-1,2-oxazole-4-carbonitrile
• Synonyms: 5-Amino-3-methyl-4-isoxazolecarbonitrile; 5-Amino-3-methylisoxazole-4-carbonitrile

Database IDs

• CAS Number: 35261-01-9
• MDL Number: MFCD00027378
• PubChem SID: 162045863
• PubChem CID: 305590

CALCULATED PROPERTIES

• Acid pKa: 14.107174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4144859
• LogD (pH = 7.4): -0.41437882
• Log P: -0.41437736
• Molar Refractivity: 31.7668 cm^3
• Polarizability: 11.131896 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230 °C; 227-230°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%