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CAS 1945-77-3 Methylthymol Blue Sodium Salt molecular structure lightbox
CAS RN: 1945-77-3

Methylthymol Blue Sodium Salt

Product Availability

Choose a grade to view its available package options.

11 package records11 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250622 100g In stock Shanghai, Shandong Inquiry
Batchno.20260529 25g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250706 500g In stock Shandong Inquiry
Batchno.20260308 5g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250218 100g In stock Tianjin Inquiry
Batchno.20250312 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20251223 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260110 100g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260131 25g In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20260402 500g In stock Shanghai, Shandong Inquiry
Batchno.20250819 5g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: SSC-091777
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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: 10g
  • Available purity: 70%
  • 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 1945-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g 70% 0 Out of Stock Hong Kong Inquiry

1945-77-3 / tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate

Standard CAS: 1945-77-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1945-77-3
Multi CAS
No
Molecular Formula
C37H40N2Na4O13S
Molecular Weight
844.700000
Exact Mass
844.184188
SMILES
CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4
InChIKey
DIZZDZCUMBBRSG-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
16
H-bond acceptors
15
H-bond donors
2
Molar refractivity
179.04
TPSA
250.83

LogP / Solubility

WLOGP
-13.41
MLOGP
-11.72
XLogP3
-13.41
Consensus LogP
-12.85
Log S (ESOL)
4.19
Class (ESOL)
Highly soluble
Log S (Ali)
3.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.06
Class (SILICOS-IT)
Highly 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)
-17.39

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 4 of 4 companies. For more detailed information, please visit ECHA C&L website.

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