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1H-Indole-3-butanamide,N-[4-(2-amino-4,5-dihydro-4-thiazolyl)phenyl]- structure
1H-Indole-3-butanamide,N-[4-(2-amino-4,5-dihydro-4-thiazolyl)phenyl]- structure

1H-Indole-3-butanamide,N-[4-(2-amino-4,5-dihydro-4-thiazolyl)phenyl]-

Iupac Name:3-[[2-carboxy-2-(diaminomethylideneamino)ethyl]disulfanyl]-2-(diaminomethylideneamino)propanoic acid
CAS No.:13551-09-2
Molecular Weight:324.374
1. Names and Identifiers
1.1 Name
1H-Indole-3-butanamide,N-[4-(2-amino-4,5-dihydro-4-thiazolyl)phenyl]-
1.2 Synonyms

1h-indole-3-butanamide, n-(4-(2-amino-4,5-dihydro-4-thiazolyl)phenyl)- AC1MIO7P CTK4D0966 HE316050 ldbrtkuvbpjchd-uhfffaoysa-n n-(4-(2-amino-4,5-dihydro-4-thiazolyl)phenyl)-1h-indole-3-butanamide n-(4-(2-aminothiazol-4-yl)phenyl)-4-(indol-3-yl)butyramide n-[4-(2-amino-2-thiazolin-4-yl)phenyl]-1h-indole-3-butanamide n-[4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)phenyl]-4-(1h-indol-3-yl)bu tanamide n-[4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)phenyl]-4-(1h-indol-3-yl)butanamide

1.3 CAS No.
13551-09-2
1.4 CID
228024
1.5 EINECS(EC#)
221-383-2
1.6 Molecular Formula
C21H24O10 (isomer)
1.7 Inchi
InChI=1S/C8H16N6O4S2/c9-7(10)13-3(5(15)16)1-19-20-2-4(6(17)18)14-8(11)12/h3-4H,1-2H2,(H,15,16)(H,17,18)(H4,9,10,13)(H4,11,12,14)
1.8 InChkey
SJDFZAUTVZNQJD-UHFFFAOYSA-N
1.9 Canonical Smiles
C(C(C(=O)O)N=C(N)N)SSCC(C(=O)O)N=C(N)N
1.10 Isomers Smiles
C(C(C(=O)O)N=C(N)N)SSCC(C(=O)O)N=C(N)N
2. 3D Conformer
3. Properties
3.1 Density
1.099
3.2 Boiling Point
274.8°C at 760 mmHg
3.3 Vapour
3.49E-17mmHg at 25°C
3.4 Refractive Index
1.755
3.5 Flash Point
169.2°C
4. 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

5. Computational chemical data
  • Molecular Weight:324.374g/mol
  • Molecular Formula:C21H24O10
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.6
  • Exact Mass:324.06744536
  • Monoisotopic Mass:324.06744536
  • Complexity:370
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:254
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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