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CAS 159724-51-3 Ethanone,1-(1H-benzimidazol-4-yl)- molecular structure lightbox
CAS RN: 159724-51-3

Ethanone,1-(1H-benzimidazol-4-yl)-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251018 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS159724-51-3
  • Purity/Analytical Methods: >99.0%
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159724-51-3 / 1-(1H-benzimidazol-4-yl)ethanone

Standard CAS: 159724-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159724-51-3
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
SMILES
CC(=O)C1=C2C(=CC=C1)NC=N2
InChI
InChI=1S/C9H8N2O/c1-6(12)7-3-2-4-8-9(7)11-5-10-8/h2-5H,1H3,(H,10,11)
InChIKey
HQWFHRRBDCBYQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.1
TPSA
45.75

LogP / Solubility

WLOGP
1.77
MLOGP
1.55
XLogP3
1.2
Consensus LogP
1.51
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-2.44

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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