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CAS 69272-53-3 1H-Benzimidazole,2-chloro-4,7-dimethyl-(9CI) molecular structure lightbox
CAS RN: 69272-53-3

1H-Benzimidazole,2-chloro-4,7-dimethyl-(9CI)

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Batchno.20260208 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS69272-53-3
  • Purity/Analytical Methods: >99.0%
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69272-53-3 / 2-chloro-4,7-dimethyl-1H-benzimidazole

Standard CAS: 69272-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69272-53-3
Multi CAS
No
Molecular Formula
C9H9CLN2
Molecular Weight
180.630000
Exact Mass
180.045426
InChI
InChI=1S/C9H9ClN2/c1-5-3-4-6(2)8-7(5)11-9(10)12-8/h3-4H,1-2H3,(H,11,12)
InChIKey
RHPAZGBGLAUMPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.58
TPSA
28.68

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-1.81

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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