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

• ChemBase ID: 283327
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: c1c(onc1N)C(C)C
• Canonical SMILES: CC(c1onc(c1)N)C
• InChI: InChI=1S/C6H10N2O/c1-4(2)5-3-6(7)8-9-5/h3-4H,1-2H3,(H2,7,8)
• InChIKey: AKJAMSGDZPHREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-isopropyl-1,2-oxazol-3-amine
• Synonyms: 5-(propan-2-yl)-1,2-oxazol-3-amine

Database IDs

• MDL Number: MFCD18379725
• PubChem SID: 180668858
• PubChem CID: 13334663

CALCULATED PROPERTIES

• Acid pKa: 17.75696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1900971
• LogD (pH = 7.4): 1.1903758
• Log P: 1.1903794
• Molar Refractivity: 36.6592 cm^3
• Polarizability: 12.906928 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%