(2E)-3-(2,5-dimethoxyphenyl)prop-2-enamide

• ChemBase ID: 142586
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: COc1ccc(c(c1)/C=C/C(=O)N)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)N)OC
• InChI: InChI=1S/C11H13NO3/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H2,12,13)/b6-3+
• InChIKey: LNVZPQDKKCSROU-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,5-dimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2,5-dimethoxyphenyl)prop-2-enamide
• Synonyms: 3-(2,5-Dimethoxyphenyl)-trans-2-propenamide; trans-2,5-Dimethoxycinnamamide; 3-(2,5-二甲氧基苯基)-反式-2-丙烯酰胺; 反式-2,5-二甲氧基肉桂酰胺

Database IDs

• CAS Number: 849061-96-7
• MDL Number: MFCD07369788
• PubChem SID: 162236813; 24884093
• PubChem CID: 16217959

CALCULATED PROPERTIES

• Acid pKa: 15.852337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0137924
• LogD (pH = 7.4): 1.013801
• Log P: 1.0138011
• Molar Refractivity: 57.8085 cm^3
• Polarizability: 21.931917 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (H3CO)2C6H3CH=CHCO2H

DETAILS

Sigma Aldrich - 655279

Packaging
5, 25 g in glass bottle