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CAS 22868-35-5 OTAVA-BB 1325766 molecular structure lightbox
CAS RN: 22868-35-5

OTAVA-BB 1325766

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22868-35-5
  • Purity/Analytical Methods: >99.0%
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22868-35-5 / 2-(3-chlorophenyl)-1H-benzimidazole

Standard CAS: 22868-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22868-35-5
Multi CAS
No
Molecular Formula
C13H9ClN2
Molecular Weight
228.670000
Exact Mass
228.045426
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C13H9ClN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)
InChIKey
BGYHTIIVIGGCIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.54
TPSA
28.68

LogP / Solubility

WLOGP
3.88
MLOGP
3.42
XLogP3
3.9
Consensus LogP
3.73
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

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

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