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

• ChemBase ID: 61190
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=C\N(C)C)/C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)/C=C/N(C)C
• InChI: InChI=1S/C12H15NO2/c1-13(2)8-7-12(14)10-5-4-6-11(9-10)15-3/h4-9H,1-3H3/b8-7+
• InChIKey: QBMMITATXZJWDG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62041-46-7
• MDL Number: MFCD11501639
• PubChem SID: 162026931
• PubChem CID: 12233520

CALCULATED PROPERTIES

• Acid pKa: 17.259203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7175494
• LogD (pH = 7.4): 1.71755
• Log P: 1.71755
• Molar Refractivity: 61.2762 cm^3
• Polarizability: 22.997671 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°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%