4-(2H-1,3-benzodioxol-5-yl)-3-cyclobutyl-1,2-oxazol-5-amine

• ChemBase ID: 273583
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(noc1N)C1CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1onc(c1c1ccc2c(c1)OCO2)C1CCC1
• InChI: InChI=1S/C14H14N2O3/c15-14-12(13(16-19-14)8-2-1-3-8)9-4-5-10-11(6-9)18-7-17-10/h4-6,8H,1-3,7,15H2
• InChIKey: YLNJIERZVNKXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-cyclobutyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-3-cyclobutyl-1,2-oxazol-5-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-3-cyclobutyl-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD12568785
• PubChem SID: 164329493
• PubChem CID: 43336155

CALCULATED PROPERTIES

• Acid pKa: 16.00261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2240927
• LogD (pH = 7.4): 2.2243469
• Log P: 2.2243502
• Molar Refractivity: 68.9485 cm^3
• Polarizability: 27.418234 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%