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CAS 111072-31-2 XTT sodium salt molecular structure lightbox
CAS RN: 111072-31-2

XTT sodium salt

Product Availability

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8 package records8 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 100mg In stock Shanghai, Shandong Inquiry
Batchno.20251003 25mg In stock Shanghai, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250318 100mg In stock Shanghai Inquiry
Batchno.20260223 1g In stock Shanghai Inquiry
Batchno.20260411 250mg In stock Shanghai Inquiry
Batchno.20250701 25mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250611 50mg In stock Shanghai, Tianjin Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250624 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-011946
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111072-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

111072-31-2 / sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate

XTT sodium salt | XTT SODIUM | MFCD00083517

Standard CAS: 111072-31-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111072-31-2
Multi CAS
Yes
Molecular Formula
C22H16N7NaO13S2
Molecular Weight
673.500000
Exact Mass
673.014520
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+]
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
InChIKey
JACYMBNQPPWQML-UHFFFAOYSA-M
Synonyms
XTT sodium salt XTT SODIUM MFCD00083517 sodium;4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate Sodium 5,5'-(5-(phenylcarbamoyl)-2H-tetrazole-3-ium-2,3-diyl)bis(4-methoxy-2-nitrobenzenesulfonate)

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
23
Fraction Csp3
0.09
Rotatable bonds
10
H-bond acceptors
16
H-bond donors
1
Molar refractivity
139.63
TPSA
282.83

LogP / Solubility

WLOGP
-2.56
MLOGP
-2.19
XLogP3
-2.56
Consensus LogP
-2.44
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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