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

Request For Quotation

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

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5. Computational chemical data

Molecular Weight：337.263g/mol
Molecular Formula：C_₁₇H_₁₅FN_₄S
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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