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Home> Encyclopedia > Hot Product Listed 7   > 7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino-
52372-39-1 structure

7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino-

CAS No.:52372-39-1
EINECS(EC#): 257-885-3
Molecular Weight:381.42986
Molecular Formula:C23H19N5O (isomer)
Names and Identifiers
Synonyms

C.I. Solvent Red 197 C.I.505720 Day-Glo Volga Red Fluorol Red GK Solvent Red197

Inchi
InChI=1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3
InChkey
FXFIDVQMNRVEGQ-UHFFFAOYSA-N
Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C54)C#N)O2
Properties
Appearance
Bright red powder
Density
1.33
Boiling Point
557.8 °C at 760 mmHg
Refractive Index
1.713
Flash Point
291.2 °C
Solubility
Insoluble in water
Safety and Handling
Specification

The 7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino- is an organic compound with the molecular formula C23H19N5O. The systematic name of this chemical is 3-(diethylamino)-7-imino-7H-chromeno[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile. With the CAS registry number 52372-39-1, it is also named as Solvent Red 197. The product's categories is solvent dyestuff. In addition, it is bright red powder which is insoluble in water.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 4102; (6)ACD/BCF (pH 7.4): 7226; (7)ACD/KOC (pH 5.5): 11393; (8)ACD/KOC (pH 7.4): 20072; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.713; (13)Molar Refractivity: 111.614 cm3; (14)Molar Volume: 284.671 cm3; (15)Polarizability: 44.247×10-24 cm3; (16)Surface Tension: 54.897 dyne/cm; (17)Enthalpy of Vaporization: 83.977 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 381.15896; (21)MonoIsotopic Mass: 381.15896; (22)Topological Polar Surface Area: 77.9; (23)Heavy Atom Count: 29; (24)Complexity: 803.

Preparation of 7H-[1]Benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile,3-(diethylamino)-7-imino-: It can be obtained by 4-diethylamino salicylaldehyde, 2-cyanomethyl benzimidazole and malononitrile. First, condensating 4-diethylamino salicylaldehyde and 2-cyanomethyl benzimidazole in DMF and then with malononitrile condensation, then closed loop to get the product.

Uses of this chemical: It is mainly used for coloring polystyrene, polyvinyl chloride, polycarbonate and other plastics. And it is particularly suitable for light-colored and transparent colors. In addition, it can be used for staining variety of resin and fiber.

People can use the following data to convert to the molecule structure. 
1. SMILES: CCN(CC)c3ccc4/C=C5/c2nc1ccccc1n2C(=N)C(\C#N)=C5\Oc4c3;
2. InChI: InChI=1/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Precursor and Product
product :
52372-36-8
52372-36-8
Computational chemical data
  • Molecular Weight:381.42986g/mol
  • Molecular Formula:C23H19N5O
  • Exact Mass:381.15896
  • Monoisotopic Mass:381.15896
  • Complexity:803
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.9
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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