(2E)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 61183
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=C\N(C)C)/C(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)/C=C/N(C)C
• InChI: InChI=1S/C12H15NO2/c1-13(2)9-8-11(14)10-6-4-5-7-12(10)15-3/h4-9H,1-3H3/b9-8+
• InChIKey: WKNJWYUQADHZSM-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-Dimethylamino-1-(2-methoxyphenyl)-2-propen-1-one; (2E)-3-(Dimethylamino)-1-(2-methoxyphenyl)-prop-2-en-1-one; 3-二甲基氨基-1-(2-甲氧基苯基)-2-丙烯-1-酮

Database IDs

• CAS Number: 195813-59-3
• MDL Number: MFCD08689452
• PubChem SID: 162026924
• PubChem CID: 10465548

CALCULATED PROPERTIES

• Acid pKa: 16.929031
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7175496
• LogD (pH = 7.4): 1.71755
• Log P: 1.71755
• Molar Refractivity: 61.2762 cm^3
• Polarizability: 22.999697 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%