CAS No.905-97-5,3,3'-DIETHYLTHIACARBOCYANINE IODIDE Suppliers

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Basic Information

CAS No.:

905-97-5

Name:

3,3'-DIETHYLTHIACARBOCYANINE IODIDE

Article Data:

Molecular Structure:

Formula:

C21H21 N2 S2 . I

Molecular Weight:

492.448

Synonyms:

3-Ethyl-2-[(3-ethyl-2-benzothiazolinylidene)propenyl]benzothiazoliumiodide (6CI); Benzothiazolium,3-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl]-, iodide (9CI);Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)propenyl]-,iodide (4CI); Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2-benzothiazolinylidene)propenyl]-,iodide (8CI); Thiacarbocyanine iodide, 3,3'-diethyl- (8CI);3,3'-Diethyl-2,2'-thiacarbocyanine iodide;3,3'-Diethylbenzothiazoliumcarbocyanine iodide; 3,3'-Diethylthiacarbocyanineiodide; D 283; DTCI; LC 8760; NK 180; NK 180 (dye); NK 76; S 0290;Thiacarbocyanine iodide; Thiazole Purple

Density:

g/cm³

Melting Point:

268-270 °C (dec.)(lit.)

Boiling Point:

°Cat760mmHg

Flash Point:

°C

Hazard Symbols:

Risk Codes:

36/37/38

Safety:

Hazard Codes	Xi
Risk Statements	36/37/38
Safety Statements	26-36
WGK Germany	3
RTECS	DL7061500
F	8-10

PSA:

65.29000

LogP:

2.02380

Total:22 Page 1 of 1 1

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Chemistry

Molecular structure of 3,3'-Diethylthiacarbocyanine iodide (CAS NO.905-97-5) is:

Product Name: 3,3'-Diethylthiacarbocyanine iodide
CAS Registry Number: 905-97-5
IUPAC Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
Molecular Weight: 492.43931 [g/mol]
Molecular Formula: C₂₁H₂₁IN₂S₂
H-Bond Donor: 0
H-Bond Acceptor: 2
Melting Point: 268-270 °C (dec.)(lit.)
Solubility: DMSO: soluble
Classification Code: Drug / Therapeutic Agent
Canonical SMILES: CCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]
Isomeric SMILES: CCN\1C2=CC=CC=C2S/C1=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC.[I-]
InChI: InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	3mg/kg (3mg/kg)		Journal of Medicinal Chemistry. Vol. 10, Pg. 897, 1967.

Safety Profile

Safty information about 3,3'-Diethylthiacarbocyanine iodide (CAS NO.905-97-5) is:
Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: DL7061500
F: 8-10

Specification

3,3'-Diethylthiacarbocyanine iodide , its cas register number is 905-97-5. It also can be called 3-Ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl)benzothiazolium iodide ; Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl)-, iodide (9CI) ; Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl)-, iodide .