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Home> Encyclopedia >   /  Nutrition Enhancers  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical  /  Food Additives
5-(5-Bromo-2-oxo-1-pentylindolin-3-ylidene)-3-propyl-2-thioxothiazolidin-4-one structure
5-(5-Bromo-2-oxo-1-pentylindolin-3-ylidene)-3-propyl-2-thioxothiazolidin-4-one structure

5-(5-Bromo-2-oxo-1-pentylindolin-3-ylidene)-3-propyl-2-thioxothiazolidin-4-one

Iupac Name:2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CAS No.:67-03-8
Molecular Weight:337.263
1. Names and Identifiers
1.1 Name
5-(5-Bromo-2-oxo-1-pentylindolin-3-ylidene)-3-propyl-2-thioxothiazolidin-4-one
1.2 Synonyms

(3Z)-5-bromo-3-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)-1-pentyl-1,3-dihydro-2H-indol-2-one AKOS002194068 STK814311 ZINC16730975

1.3 CAS No.
67-03-8
1.4 CID
6202
1.5 Molecular Formula
C17H15FN4S (isomer)
1.6 Inchi
InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
1.7 InChkey
DPJRMOMPQZCRJU-UHFFFAOYSA-M
1.8 Canonical Smiles
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
1.9 Isomers Smiles
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
2. Properties
3.1 Melting point
246-254℃
3.1 Refractive index
1.6000 (estimate)
3.1 Vapour pressure
1.8X10-10 mm Hg at 25 °C (est)
3.1 Precise Quality
336.05800
3.1 PSA
104.15000
3.1 logP
-1.00510
3. Safety and Handling
4.1 Symbol
GHS02, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Declaration
H225-H301 + H311 + H331-H370
4.1 RIDADR
25kgs
4.1 Caution Statement
P210-P260-P280-P301 + P310-P311
4.1 WGK Germany
1
4.1 RTECS
XI7350000
4. 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

5. Computational chemical data
  • Molecular Weight:337.263g/mol
  • Molecular Formula:C17H15FN4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:336.0578378
  • Monoisotopic Mass:336.0578378
  • Complexity:269
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:104
  • Heavy Atom Count:20
  • 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:3
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