3-(propan-2-yl)-1,2-oxazol-5-amine

• ChemBase ID: 66005
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: c1c(noc1N)C(C)C
• Canonical SMILES: CC(c1noc(c1)N)C
• InChI: InChI=1S/C6H10N2O/c1-4(2)5-3-6(7)9-8-5/h3-4H,7H2,1-2H3
• InChIKey: GHLVMBXOBZVJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-isopropyl-1,2-oxazol-5-amine
• Synonyms: [3-(Propan-2-yl)-1,2-oxazol-5-yl]amine; 3-isopropyl-5-isoxazolamine; 3-isopropylisoxazol-5-amine

Database IDs

• CAS Number: 88786-11-2
• MDL Number: MFCD06335179
• PubChem SID: 162031744
• PubChem CID: 2115208

CALCULATED PROPERTIES

• Acid pKa: 15.999067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97243875
• LogD (pH = 7.4): 0.9730409
• Log P: 0.97304857
• Molar Refractivity: 35.2466 cm^3
• Polarizability: 12.910491 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C; 67 - 69 °C; 67-69°C
• Hydrophobicity(logP): 0.966

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 98%