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

• ChemBase ID: 268590
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1c(onc1CCCC)N
• Canonical SMILES: CCCCc1cc(on1)N
• InChI: InChI=1S/C7H12N2O/c1-2-3-4-6-5-7(8)10-9-6/h5H,2-4,8H2,1H3
• InChIKey: PPJWTTNPKXVXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08694509
• PubChem SID: 164324500
• PubChem CID: 13377308

CALCULATED PROPERTIES

• Acid pKa: 16.018362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3184378
• LogD (pH = 7.4): 1.31919
• Log P: 1.3191996
• Molar Refractivity: 39.8741 cm^3
• Polarizability: 14.743478 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%