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

• ChemBase ID: 64107
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: o1c(c(nc1C1CC1)C#N)N
• Canonical SMILES: N#Cc1nc(oc1N)C1CC1
• InChI: InChI=1S/C7H7N3O/c8-3-5-6(9)11-7(10-5)4-1-2-4/h4H,1-2,9H2
• InChIKey: MTHZIZXCFVBICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-cyclopropyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-2-cyclopropyl-1,3-oxazole-4-carbonitrile
• Synonyms: 5-Amino-4-cyano-2-cyclopropyl-1,3-oxazole; (5-Amino-4-cyano-1,3-oxazol-2-yl)cyclopropane; 5-Amino-2-cyclopropyl-1,3-oxazole-4-carbonitrile; 5-Amino-2-cyclopropyloxazole-4-carbonitrile

Database IDs

• CAS Number: 196411-04-8
• MDL Number: MFCD06660136
• PubChem SID: 162029846
• PubChem CID: 388805

CALCULATED PROPERTIES

• Acid pKa: 15.260342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32030973
• LogD (pH = 7.4): 0.32030973
• Log P: 0.32030973
• Molar Refractivity: 37.9106 cm^3
• Polarizability: 14.072445 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

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

Product Information

• Purity: 97%