[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 115275
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(cc(no1)CN)c1cc2c(OCO2)cc1
• Canonical SMILES: NCc1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O3/c12-5-8-4-10(16-13-8)7-1-2-9-11(3-7)15-6-14-9/h1-4H,5-6,12H2
• InChIKey: NFOWSCWZZCYRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methanamine
• Synonyms: {[5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD16660435
• PubChem SID: 162101255
• PubChem CID: 33676771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7284598
• LogD (pH = 7.4): -0.040625762
• Log P: 0.7354915
• Molar Refractivity: 56.2318 cm^3
• Polarizability: 23.092054 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.296

Product Information

• Purity: 95+%
• Salt Data: HCl