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CAS 29958-83-6 2-Benzimidazolecarbonitrile,5-fluoro-(8CI) molecular structure lightbox
CAS RN: 29958-83-6

2-Benzimidazolecarbonitrile,5-fluoro-(8CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS29958-83-6
  • Purity/Analytical Methods: >99.0%
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29958-83-6 / 6-fluoro-1H-benzimidazole-2-carbonitrile

Standard CAS: 29958-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29958-83-6
Multi CAS
No
Molecular Formula
C8FH4N3
Molecular Weight
161.140000
Exact Mass
161.038925
InChI
InChI=1S/C8H4FN3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,(H,11,12)
InChIKey
XKOAMCIWVBHYSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.77
TPSA
52.47

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
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)
-2.59

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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