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CAS 61587-90-4 1H-Benzimidazole,5-methyl-6-nitro-(9CI) molecular structure lightbox
CAS RN: 61587-90-4

1H-Benzimidazole,5-methyl-6-nitro-(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS61587-90-4
  • Purity/Analytical Methods: >99.0%
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61587-90-4 / 5-methyl-6-nitro-1H-benzimidazole

Standard CAS: 61587-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61587-90-4
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
InChI
InChI=1S/C8H7N3O2/c1-5-2-6-7(10-4-9-6)3-8(5)11(12)13/h2-4H,1H3,(H,9,10)
InChIKey
PIIBPJWEQHHEEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.49
TPSA
71.82

LogP / Solubility

WLOGP
1.78
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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