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CAS 3564-18-9 Mordant Blue 3 molecular structure lightbox
CAS RN: 3564-18-9

Mordant Blue 3

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251027 100g In stock Shanghai Inquiry
Batchno.20260314 1g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250818 25g In stock Shanghai, Guangdong Inquiry
Batchno.20260614 500g Out of stock 5-7 business days Inquiry
Batchno.20250309 5g In stock Shanghai, Shandong, Chongqing Inquiry
  • Product code: starshine_CAS3564-18-9
  • Purity/Analytical Methods: >99.0%
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3564-18-9 / trisodium;5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate

Standard CAS: 3564-18-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3564-18-9
Multi CAS
Yes
Molecular Formula
C23H15NA3O9S
Molecular Weight
536.400000
Exact Mass
536.012986
InChI
InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14+;;;
InChIKey
FFUMCSDSJNSMQH-HEXQVDJKSA-K

Physical Properties

Physical Description
Dark brown solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
109.87
TPSA
174.76

LogP / Solubility

WLOGP
-8.31
MLOGP
-7.27
XLogP3
-8.31
Consensus LogP
-7.96
Log S (ESOL)
2.15
Class (ESOL)
Highly soluble
Log S (Ali)
2.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.15
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)
-11.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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