(2E)-1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 59571
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: c1(c(cc2c(c1)OCCCO2)Br)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cc2OCCCOc2cc1Br)C
• InChI: InChI=1S/C14H16BrNO3/c1-16(2)5-4-12(17)10-8-13-14(9-11(10)15)19-7-3-6-18-13/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
• InChIKey: OMNCNMSIAHCYRW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (E)-1-(8-bromo-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one; (2E)-1-(8-Bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• MDL Number: MFCD13176393
• PubChem SID: 162064334
• PubChem CID: 45493532

CALCULATED PROPERTIES

• Acid pKa: 17.03877
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.537878
• LogD (pH = 7.4): 2.1968665
• Log P: 2.2170663
• Molar Refractivity: 78.2586 cm^3
• Polarizability: 29.4614 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false