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

• ChemBase ID: 112884
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=CN(C)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C=CN(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
• InChIKey: FXNAUCNJLHEGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• CAS Number: 18096-70-3
• MDL Number: MFCD00097914
• PubChem SID: 162097575
• PubChem CID: 722402

CALCULATED PROPERTIES

• Acid pKa: 17.58542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9682798
• LogD (pH = 7.4): 1.6929946
• 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

Product Information

• Purity: >95%