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CAS 157255-72-6 2-METHYL-4-IODO-1-TRITYLIMIDAZOLE molecular structure lightbox
CAS RN: 157255-72-6

2-METHYL-4-IODO-1-TRITYLIMIDAZOLE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250211 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS157255-72-6
  • Purity/Analytical Methods: >99.0%
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157255-72-6 / 4-iodo-2-methyl-1-tritylimidazole

Standard CAS: 157255-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157255-72-6
Multi CAS
No
Molecular Formula
C23H19IN2
Molecular Weight
450.300000
Exact Mass
450.059300
SMILES
CC1=NC(=CN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)I
InChI
InChI=1S/C23H19IN2/c1-18-25-22(24)17-26(18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,1H3
InChIKey
JSDCLDAMUNBJKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
23
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
114.29
TPSA
17.82

LogP / Solubility

WLOGP
5.64
MLOGP
4.99
XLogP3
5.9
Consensus LogP
5.51
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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