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CAS 945407-59-0 5-(3-CHLOROBENZYL)-1H-IMIDAZOLE molecular structure lightbox
CAS RN: 945407-59-0

5-(3-CHLOROBENZYL)-1H-IMIDAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS945407-59-0
  • Purity/Analytical Methods: >99.0%
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945407-59-0 / 5-[(3-chlorophenyl)methyl]-1H-imidazole

Standard CAS: 945407-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945407-59-0
Multi CAS
No
Molecular Formula
C10H9CLN2
Molecular Weight
192.640000
Exact Mass
192.045426
InChI
InChI=1S/C10H9ClN2/c11-9-3-1-2-8(4-9)5-10-6-12-7-13-10/h1-4,6-7H,5H2,(H,12,13)
InChIKey
NBXLCDCXWGIOOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.85
TPSA
28.68

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

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

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