Product Name

  • Name

    alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile

  • EINECS
  • CAS No. 620112-78-9
  • Density 1.31 g/cm3
  • Solubility
  • Melting Point
  • Formula C26H18N4O2S
  • Boiling Point 547.9 °C at 760 mmHg
  • Molecular Weight 450.51
  • Flash Point 285.1 °C
  • Transport Information
  • Appearance
  • Safety 45
  • Risk Codes 25
  • Molecular Structure Molecular Structure of 620112-78-9 (alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile)
  • Hazard Symbols T
  • Synonyms (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, α-[[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-, (alphaE)-;(2E)-2-Benzothiazol-2-yl-3-[9-methyl-2-(3-methylphenoxy)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enenitrile;
  • PSA 108.52000
  • LogP 5.77748

CCG-63802 Specification

The (E)-2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile, with the CAS registry number 620112-78-9, is also known as (2E)-2-Benzothiazol-2-yl-3-[9-methyl-2-(3-methylphenoxy)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enenitrile. This chemical's molecular formula is C26H18N4O2S and molecular weight is 450.51. What's more, its systematic name is (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.

Physical properties of (E)-2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile are:(1)ACD/LogP: 5.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.73; (4)ACD/LogD (pH 7.4): 5.73; (5)ACD/BCF (pH 5.5): 13329.21; (6)ACD/BCF (pH 7.4): 13350.33; (7)ACD/KOC (pH 5.5): 31183.52; (8)ACD/KOC (pH 7.4): 31232.93; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 106.82 Å2; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 131.28 cm3; (15)Molar Volume: 341.6 cm3; (16)Polarizability: 52.04×10-24cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 285.1 °C; (20)Enthalpy of Vaporization: 82.73 kJ/mol; (21)Boiling Point: 547.9 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2N5/C=C\C=C(/C5=NC(\Oc1cc(ccc1)C)=C\2\C=C(/C#N)c3nc4ccccc4s3)C
(2)Std. InChI: InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+
(3)Std. InChIKey: VFSVKVQMZDJFQX-NBVRZTHBSA-N

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