1-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 41444
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=C\N(C)C)/C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H13NO3/c1-13(2)6-5-10(14)9-3-4-11-12(7-9)16-8-15-11/h3-7H,8H2,1-2H3/b6-5+
• InChIKey: DQXBTVFTJSCGEJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one; (2E)-1-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one; (2E)-1-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(dimethylamino)prop-2-en-1-one; 1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)-2-propen-1-one 95%; 1-(1,3-Benzodioxol-5-yl)-3-(dimethylamino)-2-propen-1-one

Database IDs

• MDL Number: MFCD06659552
• PubChem SID: 162046207
• PubChem CID: 5706836

CALCULATED PROPERTIES

• Acid pKa: 17.407501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7724859
• LogD (pH = 7.4): 1.4754214
• Log P: 1.4984548
• Molar Refractivity: 60.5799 cm^3
• Polarizability: 22.953417 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%