3-cyclopropyl-1,2-oxazol-5-amine

• ChemBase ID: 118554
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1c(noc1N)C1CC1
• Canonical SMILES: Nc1onc(c1)C1CC1
• InChI: InChI=1S/C6H8N2O/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2,7H2
• InChIKey: HAFQCGUIQVGCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-cyclopropyl-1,2-oxazol-5-amine
• Synonyms: 3-cyclopropylisoxazol-5-amine

Database IDs

• CAS Number: 21080-91-1
• MDL Number: MFCD08558463
• PubChem SID: 162098633
• PubChem CID: 16227779

CALCULATED PROPERTIES

• Acid pKa: 15.98941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50879115
• LogD (pH = 7.4): 0.50931597
• Log P: 0.50932264
• Molar Refractivity: 33.4444 cm^3
• Polarizability: 12.197809 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Partition Coefficient: 0.685
• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%; 95+%