(2E)-1-(2-chloropyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 54626
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1(c(nccc1)Cl)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C10H11ClN2O/c1-13(2)7-5-9(14)8-4-3-6-12-10(8)11/h3-7H,1-2H3/b7-5+
• InChIKey: VJWLVZNRISQMLV-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-chloropyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-chloropyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(2-Chloropyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• CAS Number: 166196-84-5
• MDL Number: MFCD18651787
• PubChem SID: 162059389
• PubChem CID: 16108973

CALCULATED PROPERTIES

• Acid pKa: 16.400301
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88105077
• LogD (pH = 7.4): 1.4657209
• Log P: 1.4817708
• Molar Refractivity: 58.5222 cm^3
• Polarizability: 21.54196 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 76 °C; 73-76°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%