3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 59558
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=C\N(C)C)/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/N(C)C
• InChI: InChI=1S/C12H15NO2/c1-13(2)9-8-12(14)10-4-6-11(15-3)7-5-10/h4-9H,1-3H3/b9-8+
• InChIKey: FXNAUCNJLHEGGF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one; (2E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one; (2E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-Dimethylamino-1-(4-methoxyphenyl)-2-propen-1-one; (E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one; (2E)-3-(Dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one; 3-二甲基氨基-1-(4-甲氧基苯基)-2-丙烯-1-酮

Database IDs

• CAS Number: 18096-70-3
• MDL Number: MFCD00097914
• PubChem SID: 162064321
• PubChem CID: 5397461

CALCULATED PROPERTIES

• Acid pKa: 17.58542
• 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: 22.99705 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°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%