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CAS 2650-18-2 Acid Blue 9 molecular structure lightbox
CAS RN: 2650-18-2

Acid Blue 9

Product Availability

Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250425 10mg / 100mg / 1g / 10g / 50g / 250g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2650-18-2
  • Purity/Analytical Methods: >99.0%
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2650-18-2 / azane;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate

Standard CAS: 2650-18-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2650-18-2
Multi CAS
No
Molecular Formula
C37H39N3O9S3
Molecular Weight
765.900000
Exact Mass
765.184843
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O.N
InChI
InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
InChIKey
HMEKVHWROSNWPD-UHFFFAOYSA-N

Physical Properties

Physical Description
Water soluble powder that appears metallic and dark-purple to bronze; [Sax]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
3
Molar refractivity
198.92
TPSA
207.19

LogP / Solubility

WLOGP
5.87
MLOGP
5.24
XLogP3
5.87
Consensus LogP
5.66
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-10.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.95
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)
-3.22

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
5

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