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CAS 531-53-3 AZURE A, CERTIFIED, PURE molecular structure lightbox
CAS RN: 531-53-3

AZURE A, CERTIFIED, PURE

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250123 5g In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
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Batchno.20250427 1g In stock Inquiry
  • Product code: starshine_CAS531-53-3
  • Purity/Analytical Methods: >99.0%
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531-53-3 / (7-aminophenothiazin-3-ylidene)-dimethylazanium chloride

Standard CAS: 531-53-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
531-53-3
Multi CAS
Yes
Molecular Formula
C14H14CLN3S
Molecular Weight
291.800000
Exact Mass
291.059696
InChI
InChI=1S/C14H13N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8,15H,1-2H3;1H
InChIKey
NALREUIWICQLPS-UHFFFAOYSA-N

Physical Properties

Physical Description
Dark green crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.77
TPSA
41.92

LogP / Solubility

WLOGP
-0.98
MLOGP
-0.85
XLogP3
-0.98
Consensus LogP
-0.94
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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