3D Mol Similar

XTT sodium salt

: Iupac Name：sodium;4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate; CAS No.: 111072-31-2; Molecular Weight：673.516; Modify Date.: 2022-11-09 02:32

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1. Names and Identifiers

: 1.1 Name; XTT sodium salt; 1.2 Synonyms; 1,4-Naphthalenedione,2,3-bis[(2-hydroxyethyl)thio] 2,3-bis((2-hydroxyethyl)thio)naphthoquinone 2,3-bis-(2-hydroxy-ethylsulfanyl)-[1,4]naphthoquinone 2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione 2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide inner salt 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide sodium 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-tetrazolium-5-carboxanilide sodium 2,3-bis[(2-Hydroxyethyl)thio]-1,4-naphthoquinone MFCD00191206 Sodium3,3'-[1-(phenylamino)carbonyl]-3,4-tetrazolium-bis(4-methoxy-6-nitro)benzenesulfonic acid; View all

1.3 CAS No.: 111072-31-2

1.4 CID: 14195569

1.5 EINECS(EC#): 601-039-1

1.6 Molecular Formula: C22H16N7NaO13S2 (isomer)

1.7 Inchi: InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40);/q;+1/p-1

1.8 InChIkey: JACYMBNQPPWQML-UHFFFAOYSA-M

1.9 Canonical Smiles: COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]

1.10 Isomers Smiles: COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]

2. Properties

2.1 Melting point: 2-8°C

2.1 Precise Quality: 715.02300

2.1 PSA: 305.17000

2.1 logP: 3.37520

2.1 Solubility: hot water: 2.5?mg/mL

2.2 Λmax: 286 nm

2.3 Appearance: powder

2.4 Storage: Keep Cold.

2.5 Color/Form: Yellow

2.6 Water Solubility: hot water: 2.5?mg/mL

2.7 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-37/39

3.1 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 3

3.1 Safety: Safety Information of XTT sodium salt (CAS NO.111072-31-2):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3

3.2 Specification: XTT sodium salt , its CAS NO. is 111072-31-2, the synonyms are Sodium 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide inner salt ; Sodium 3,3'-[1-(phenylamino)carbonyl]-3,4-tetrazolium-bis(4-methoxy-6-nitro)benzenesulfonic acid .

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

View all

5. NMR Spectrum

Predict 1H proton NMR

6. Synthesis Route

111072-31-2Total: 1 Synthesis Route

70709-61-4

111072-31-2 47 Suppliers

Literatures:
Paull, Keneth D.; Shoemaker, Robert H.; Boyd, Michael R.; Parsons, Jack L.; Risbood, Prabhakar A.; et al. Journal of Heterocyclic Chemistry, 1988 , vol. 25, p. 911 - 914
Yield: ~27%

7. Precursor and Product

precursor:

70709-61-4

product :

70709-61-4

8. Other Information

8.0 Usage: Tetrazolium derivative useful in cancer research.XTT sodium salt is used in conjunction with phenazine methosulfate to screen human cancer cell lines. It is also used to study fungal cell damage. It is involved in testing antimicrobial susceptibility of staphylococci and in candida biofilm research. Further, it is used in an assay for cell viability and cell proliferation.

9. Computational chemical data

Molecular Weight: 673.516g/mol
Molecular Formula: C₂₂H₁₆N₇NaO₁₃S₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 673.01452022
Monoisotopic Mass: 673.01452022
Complexity: 1170
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 15
Topological Polar Surface Area: 305
Heavy Atom Count: 45
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: 2
CACTVS Substructure Key Fingerprint: AAADceB7vCBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQcAAAACAyB0wIz14bQRAKrACdyc3DSDEIjIgA8iByHbIoOZiLEsZuVMCxm3BnI6AeQUAEAAICAAiAAEQABAQAEQAAiAAAAAAAAAA==

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CAS 111072-31-2 XTT sodium salt