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Home> Hot Product Listed 1   > [1]Benzothieno[2,3-d]pyrimidine-2(3H)-thione,5,6,7,8-tetrahydro-3-[2-(4-morpholinyl)ethyl]-4-phenyl-
2182-14-1 structure

[1]Benzothieno[2,3-d]pyrimidine-2(3H)-thione,5,6,7,8-tetrahydro-3-[2-(4-morpholinyl)ethyl]-4-phenyl-

CAS No.:2182-14-1
Molecular Weight:456.539
Molecular Formula:C21H14O15 (isomer)
Names and Identifiers
Synonyms

(1)benzothieno(2,3-d)pyrimidine-2(3h)-thione, 5,6,7,8-tetrahydro-3-(2-(4-morpholinyl)ethyl)-4-phenyl- 3-(2-morpholin-4-ylethyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione 3-(2-morpholinoethyl)-5,6,7,8-tetrahydro-4-phenyl[1]benzothieno[2,3-d]pyrimidine-2(3h)-thione 4-[2-(morpholin-4-yl)ethyl]-3-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0(2),?]trideca-1(9),2,6-triene-5-thione AC1MIUZR brn 3572654 DTXSID80155860 LS-41005 PL039112

Inchi
InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
InChkey
CXBGOBGJHGGWIE-ACSXSLCXSA-N
Canonical Smiles
CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C
Isomers Smiles
CCC12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=
C4C=CC(=C5)OC)C
Properties
Melting Point
163-165ºC
Vapour
0mmHg at 25°C
Refractive Index
1.626
Alpha
D20 -18° (chloroform); D27 +42° (chloroform)
Safety and Handling
Risk Statements
68
Safety Statements
36/37-24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:456.539g/mol
  • Molecular Formula:C21H14O15
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:456.226
  • Monoisotopic Mass:456.226
  • Complexity:864
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:88.5A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAAAFiBAAAAHgAACAAADnzhmAYyzoMABgCI AiTSSAKCCAAhIgAIiAFObIgPJj7E8ZuGcChn4Bnb6Ae42fOfoAAAAgACAABQgAYECBSgAAAAAAAA AA==
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