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CAS 147492-82-8 MGITC [Malachite green isothiocyanate] molecular structure lightbox
CAS RN: 147492-82-8

MGITC [Malachite green isothiocyanate]

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Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260324 1mg In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS147492-82-8
  • Purity/Analytical Methods: >99.0%
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147492-82-8 / [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

Standard CAS: 147492-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147492-82-8
Multi CAS
No
Molecular Formula
C24H24ClN3O4S
Molecular Weight
486.000000
Exact Mass
485.117605
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C24H24N3S.ClH/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKey
NMHKCKDPHMNGHC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
123.31
TPSA
110.85

LogP / Solubility

WLOGP
0.37
MLOGP
0.36
XLogP3
0.37
Consensus LogP
0.37
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-5.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
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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