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CAS 28631-66-5 Aniline Blue molecular structure lightbox
CAS RN: 28631-66-5

Aniline Blue

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250325 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250929 100g In stock Shanghai, Hebei Inquiry
Batchno.20250910 25g In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250910 500g In stock Shanghai Inquiry
  • Product code: starshine_CAS28631-66-5
  • Purity/Analytical Methods: >99.0%
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28631-66-5 / 4-[4-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic acid

Standard CAS: 28631-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28631-66-5
Multi CAS
Yes
Molecular Formula
C37H29N3O9S3
Molecular Weight
755.800000
Exact Mass
755.106593
InChI
InChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
RFKJHQXSLBUONF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
30
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
5
Molar refractivity
199.62
TPSA
199.53

LogP / Solubility

WLOGP
7.61
MLOGP
6.77
XLogP3
5.7
Consensus LogP
6.69
Log S (ESOL)
-9.09
Class (ESOL)
Insoluble
Log S (Ali)
-11.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92

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
5.5

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