2-(2,3-dihydro-1,4-benzodioxin-6-yl)indolizine

• ChemBase ID: 229680
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n12c(cc(c1)c1cc3c(OCCO3)cc1)cccc2
• Canonical SMILES: C1COc2c(O1)ccc(c2)c1cc2n(c1)cccc2
• InChI: InChI=1S/C16H13NO2/c1-2-6-17-11-13(9-14(17)3-1)12-4-5-15-16(10-12)19-8-7-18-15/h1-6,9-11H,7-8H2
• InChIKey: GWUQMLFRISKKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)indolizine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)indolizine
• Synonyms: 2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-indolizine

Database IDs

• MDL Number: MFCD01124036
• PubChem SID: 164285590
• PubChem CID: 767683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7701178
• LogD (pH = 7.4): 2.7701178
• Log P: 2.7701178
• Molar Refractivity: 74.2343 cm^3
• Polarizability: 30.168407 Å^3
• Polar Surface Area: 22.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.207

Product Information

• Purity: 95%