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CAS No.: | 3599-32-4 |
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Name: | Sodium 2-(7-(3,3-dimethyl-1-(4-sulfonatobutyl)benz(e)indolin-2-ylidene)hepta-1,3,5-trien-1-yl)-3,3-dimethyl-1-(4-sulfonatobutyl)benz[e]indolinium |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C43H47N2NaO6S2 |
Molecular Weight: | 774.978 |
Synonyms: | 1H-Benz[e]indolium,2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benz[e]indolin-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-,hydroxide, inner salt, sodium salt (8CI);1H-Benz[e]indolium,2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-,hydroxide, inner salt, sodium salt;1H-Benz[e]indolium,2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-,inner salt, sodium salt (9CI);4,5-Benzoindotricarbocyanine;Cardio Green;HWDIndocyanine Green;ICG;IR 125;Indocyanin green;NK 2612;Opthagreen;SO 270;Ujoviridin;Wofaverdin; |
EINECS: | 222-751-5 |
Melting Point: | 235 °C |
Boiling Point: | 157oC |
Solubility: | slightly soluble in water |
Appearance: | green to brown crystals or crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 137.41000 |
LogP: | 10.55570 |
4-(1,1,2-trimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
4-(1,1-dimethyl-2-((1E,3E,5E)-6-(N-phenylacetamido)hexa-1,3,5-trienyl)-1H-benzo[e]indolium-3-yl)butane-1-sulfonate
indocyanine green
Conditions | Yield |
---|---|
Stage #1: 4-(1,1,2-trimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate; 4-(1,1-dimethyl-2-((1E,3E,5E)-6-(N-phenylacetamido)hexa-1,3,5-trienyl)-1H-benzo[e]indolium-3-yl)butane-1-sulfonate With triethylamine In methanol at 60 - 65℃; for 1.5h; Stage #2: With sodium iodide In methanol at 10 - 65℃; for 1.5h; | 42% |
4-(1,1,2-trimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
indocyanine green
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: 1.5 h / 130 - 140 °C 2.1: triethylamine / methanol / 1.5 h / 60 - 65 °C 2.2: 1.5 h / 10 - 65 °C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: methanol / water / 2 h / 25 - 30 °C 2.1: 1.5 h / 130 - 140 °C 3.1: triethylamine / methanol / 1.5 h / 60 - 65 °C 3.2: 1.5 h / 10 - 65 °C View Scheme |
2,3,3-trimethylbenzo[e]indole
indocyanine green
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: 18 h / 140 - 150 °C 2.1: 1.5 h / 130 - 140 °C 3.1: triethylamine / methanol / 1.5 h / 60 - 65 °C 3.2: 1.5 h / 10 - 65 °C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: acetone / 12 - 14 h / 60 - 65 °C 2.1: methanol / water / 2 h / 25 - 30 °C 3.1: 1.5 h / 130 - 140 °C 4.1: triethylamine / methanol / 1.5 h / 60 - 65 °C 4.2: 1.5 h / 10 - 65 °C View Scheme |
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Reported in EPA TSCA Inventory.
The IUPAC name of Cardio-Green is sodium 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate. With the CAS registry number 3599-32-4, it is also named as Indocyanine green. The product's classification codes are Coloring Agents; Diagnostic aid [cardiac output determination]; Diagnostic aid [hepatic function determination]; Drug / Therapeutic Agent, and the other registry number is 58984-23-9. Besides, it is green to brown crystals or crystalline powder, which should be sealed in a dark, dry and ventilated place. In addition, its molecular formula is C43H47N2NaO6S2 and molecular weight is 774.96.
The other characteristics of Cardio-Green can be summarized as: (1)EINECS: 222-751-5; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 12; (5)Exact Mass: 774.277323; (6)MonoIsotopic Mass: 774.277323; (7)Topological Polar Surface Area: 137; (8)Heavy Atom Count: 54; (9)Complexity: 1520; (10)Melting point: 235 °C.
Preparation and Uses of Cardio-Green: this chemical can be prepared by 1,1,2-Trimethyl-benz[e]indole. Additionally, it can be used for determining cardiac output, hepatic function, and liver blood flow, and for ophthalmic angiography in medical diagnostics.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].[O-]S(=O)(=O)CCCC[N+]=3c2ccc1c(cccc1)c2C(C=3C=CC=CC=CC=C6N(c5ccc4ccccc4c5C6(C)C)CCCCS([O-])(=O)=O)(C)C
(2)InChI: InChI=1/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
(3)InChIKey: MOFVSTNWEDAEEK-REWHXWOFAS
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 60mg/kg (60mg/kg) | Toxicology and Applied Pharmacology. Vol. 44, Pg. 225, 1978. | |
rat | LD50 | intravenous | 87mg/kg (87mg/kg) | Drugs in Japan Vol. -, Pg. 189, 1995. |