3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine

• ChemBase ID: 267084
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(cc(on1)N)c1c2c(OCCO2)ccc1
• Canonical SMILES: Nc1onc(c1)c1cccc2c1OCCO2
• InChI: InChI=1S/C11H10N2O3/c12-10-6-8(13-16-10)7-2-1-3-9-11(7)15-5-4-14-9/h1-3,6H,4-5,12H2
• InChIKey: ZFMIZFVCNZMJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD12090261
• PubChem SID: 164322994
• PubChem CID: 43614647

CALCULATED PROPERTIES

• Acid pKa: 15.713515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1443273
• LogD (pH = 7.4): 1.144364
• Log P: 1.1443645
• Molar Refractivity: 57.1753 cm^3
• Polarizability: 22.714573 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%