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T6540318 structure
T6540318 structure

T6540318

Iupac Name:ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CAS No.: 1364488-67-4
Molecular Weight:504.408
Modify Date.: 2021-12-10 21:08
1. Names and Identifiers
1.1 Name
T6540318
1.2 Synonyms

3-[(1-butyl-1h-1,2,3,4-tetrazol-5-yl)methyl]-5-methyl-1-phenylimidazolidine-2,4-dione MCULE-9804081328 MOLPORT-009-528-048 Z228543896

1.3 CAS No.
1364488-67-4
1.4 CID
56943013
1.5 Molecular Formula
C14H21N3O4 (isomer)
1.6 Inchi
InChI=1S/C25H27Cl2N3O4/c1-5-34-24(33)21-20(18-11-10-17(27)12-19(18)28-21)22(23(32)29-25(2,3)4)30(14-31)13-15-6-8-16(26)9-7-15/h6-12,14,22,28H,5,13H2,1-4H3,(H,29,32)
1.7 InChkey
OTUBDDRFPQLPKD-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O
1.9 Isomers Smiles
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O
2. Properties
3.1 Refractive index
1.615
3.1 Precise Quality
503.137848
3.1 PSA
91.50000
3.1 logP
4.85
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 504.408g/mol
  • Molecular Formula: C14H21N3O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.2
  • Exact Mass: 503.1378617
  • Monoisotopic Mass: 503.1378617
  • Complexity: 723
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 91.5
  • Heavy Atom Count: 34
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQAAAADKrhniYyyPPJlACoAyXy3ASCgCAnByAImSG4btgKZvLB97mXMQhk1gHY6Qe83+OehAAAAAICAAAIAAAABAQAAAAAAAAAAA==
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CAS 1364488-67-4, YH239-EE, C25H27Cl2N3O4
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