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CAS 147951-02-8 1,3,5-Tris[(1H-imidazol-1-yl)methyl]benzene molecular structure lightbox
CAS RN: 147951-02-8

1,3,5-Tris[(1H-imidazol-1-yl)methyl]benzene

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260303 100mg / 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251120 250mg / 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: ICTT3479
  • Purity/Analytical Methods: >95.0%(T)(HPLC)
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147951-02-8 / 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole

Standard CAS: 147951-02-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147951-02-8
Multi CAS
No
Molecular Formula
C18H18N6
Molecular Weight
318.400000
Exact Mass
318.159295
SMILES
C1=CN(C=N1)CC2=CC(=CC(=C2)CN3C=CN=C3)CN4C=CN=C4
InChI
InChI=1S/C18H18N6/c1-4-22(13-19-1)10-16-7-17(11-23-5-2-20-14-23)9-18(8-16)12-24-6-3-21-15-24/h1-9,13-15H,10-12H2
InChIKey
FWCAOVHHIHUHLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
90.43
TPSA
53.46

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
1
Consensus LogP
1.85
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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