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

• ChemBase ID: 273630
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(c(noc1N)C1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1onc(c1c1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C15H16N2O3/c16-15-13(14(17-20-15)9-3-1-2-4-9)10-5-6-11-12(7-10)19-8-18-11/h5-7,9H,1-4,8,16H2
• InChIKey: VBLKJCYRYPEPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12541298
• PubChem SID: 164329540
• PubChem CID: 43158430

CALCULATED PROPERTIES

• Acid pKa: 16.002611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6686614
• LogD (pH = 7.4): 2.6689155
• Log P: 2.6689188
• Molar Refractivity: 73.5495 cm^3
• Polarizability: 29.257782 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.218

Product Information

• Purity: 95%