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CAS 3648-36-0 Basic Red 13 molecular structure lightbox
CAS RN: 3648-36-0

Basic Red 13

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260322 25g In stock Shandong Inquiry
Batchno.20250223 5g In stock Shanghai, Shandong, Chongqing Inquiry
  • Product code: ICTA0867
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3648-36-0 / N-(2-chloroethyl)-N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride

Standard CAS: 3648-36-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3648-36-0
Multi CAS
Yes
Molecular Formula
C22H26CL2N2
Molecular Weight
389.400000
Exact Mass
388.147304
InChI
InChI=1S/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKey
ZTBANYZVKCGOKD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
109.79
TPSA
6.25

LogP / Solubility

WLOGP
2.08
MLOGP
1.86
XLogP3
2.08
Consensus LogP
2.01
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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