(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

Base Information

• Chemical Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• CAS No.: 620112-78-9
• Molecular Formula: C26H18N4O2S
• Molecular Weight: 450.51
• European Community (EC) Number: 695-508-8
• UNII: 339BU4Y35U
• DSSTox Substance ID: DTXSID10211064
• Wikidata: Q27075773
• ChEMBL ID: CHEMBL1476646
• Mol file: 620112-78-9.mol

Synonyms:CCG-63802;620112-78-9;(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile;CCG 63802;UNII-339BU4Y35U;339BU4Y35U;(E)-2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile;2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile;GTPL8724;CHEMBL1476646;DTXSID10211064;VFSVKVQMZDJFQX-NBVRZTHBSA-N;HMS1804I11;STK705022;AKOS001693192;NCGC00101417-01;(2E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile;HY-70074;MS-28172;F82209;A913695;Q27075773;(2E)-2-(1,3-Benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile;2-BENZOTHIAZOLEACETONITRILE, .ALPHA.-((9-METHYL-2-(3-METHYLPHENOXY)-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDIN-3-YL)METHYLENE)-;alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile

Chemical Property of (E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

Chemical Property:

• Vapor Pressure: 4.68E-12mmHg at 25°C
• Refractive Index: 1.694
• Boiling Point: 547.9 °C at 760 mmHg
• PKA: -0.42±0.70(Predicted)
• Flash Point: 285.1 °C
• PSA: 108.52000
• Density: 1.31 g/cm³
• LogP: 5.77748
• Storage Temp.: room temp
• Solubility.: Limited solubility, soluble in DMSO
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 450.11504700
• Heavy Atom Count: 33
• Complexity: 1030

Purity/Quality:

98%Min ^*data from raw suppliers

CCG 63802 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)OC2=C(C(=O)N3C=CC=C(C3=N2)C)C=C(C#N)C4=NC5=CC=CC=C5S4
• Isomeric SMILES: CC1=CC(=CC=C1)OC2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C4=NC5=CC=CC=C5S4