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XTT sodium salt structure
XTT sodium salt structure

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
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

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 InChkey
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
3.1 Melting point
2-8°C
3.1 Precise Quality
715.02300
3.1 PSA
305.17000
3.1 logP
3.37520
3.1 Solubility
hot water: 2.5?mg/mL
3.2 Λmax
286 nm
3.3 Appearance
powder
3.4 Color/Form
Yellow
3.5 Water Solubility
hot water: 2.5?mg/mL
3.6 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Storage
Keep Cold.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
26-37/39
5.1 RIDADR
NONH for all modes of transport
5.1 WGK Germany
3
5.1 Safety

Safety Information of XTT sodium salt (CAS NO.111072-31-2):
Hazard Codes: XiIrritant
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  

5.2 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 . 

5. 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

6. NMR Spectrum
8. Precursor and Product
precursor:
70709-61-4
70709-61-4
9. Other Information
9.0 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.
10. Computational chemical data
  • Molecular Weight:673.516g/mol
  • Molecular Formula:C22H16N7NaO13S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • 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
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