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

• ChemBase ID: 41785
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(nccs1)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1nccs1)C
• InChI: InChI=1S/C8H10N2OS/c1-10(2)5-3-7(11)8-9-4-6-12-8/h3-6H,1-2H3/b5-3+
• InChIKey: GZSQWEHWKBBIEM-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-(1,3-thiazol-2-yl)-2-propen-1-one

Database IDs

• CAS Number: 912848-91-0
• MDL Number: MFCD00105071
• PubChem SID: 162046548
• PubChem CID: 5714048

CALCULATED PROPERTIES

• Acid pKa: 15.06405
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49468675
• LogD (pH = 7.4): 0.90283257
• Log P: 0.911559
• Molar Refractivity: 49.4986 cm^3
• Polarizability: 18.305119 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%