(2E)-1-(6-bromopyridin-2-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 43845
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: n1c(C(=O)/C=C/N(C)C)cccc1Br
• Canonical SMILES: CN(/C=C/C(=O)c1cccc(n1)Br)C
• InChI: InChI=1S/C10H11BrN2O/c1-13(2)7-6-9(14)8-4-3-5-10(11)12-8/h3-7H,1-2H3/b7-6+
• InChIKey: HYOMMVMFAJNUQK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6-bromopyridin-2-yl)-3-(dimethylamino)prop-2-en-1-one; 1-(6-bromopyridin-2-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6-bromopyridin-2-yl)-3-(dimethylamino)prop-2-en-1-one; 1-(6-bromopyridin-2-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(6-Bromo-2-pyridinyl)-3-(dimethylamino)-2-propen-1-one; 1-(6-Bromopyridin-2-yl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• CAS Number: 638197-51-0
• MDL Number: MFCD08689738
• PubChem SID: 162048608
• PubChem CID: 11322802

CALCULATED PROPERTIES

• Acid pKa: 16.143097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4748845
• LogD (pH = 7.4): 2.0042603
• Log P: 2.0176737
• Molar Refractivity: 60.7491 cm^3
• Polarizability: 22.455639 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%