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CAS 152402-98-7 2-[[(4-Nitro-3-Methyl-2-Pyridinyl)-2-Methyl]Thio]-1H-Benzimidazole molecular structure lightbox
CAS RN: 152402-98-7

2-[[(4-Nitro-3-Methyl-2-Pyridinyl)-2-Methyl]Thio]-1H-Benzimidazole

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Batchno.20260128 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS152402-98-7
  • Purity/Analytical Methods: >99.0%
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152402-98-7 / 2-[(3-methyl-4-nitro-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

Standard CAS: 152402-98-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
152402-98-7
Multi CAS
No
Molecular Formula
C14H12N4O2S
Molecular Weight
300.340000
Exact Mass
300.068097
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O2S/c1-9-12(15-7-6-13(9)18(19)20)8-21-14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)
InChIKey
HLHGTWPLDSUGJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.28
TPSA
84.71

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
3
Consensus LogP
3.18
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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