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CAS 103312-62-5 2-[(4-Chloro-3-Methyl-2-Pyridinyl-methyl)thio]-1H-Benzimidazole molecular structure lightbox
CAS RN: 103312-62-5

2-[(4-Chloro-3-Methyl-2-Pyridinyl-methyl)thio]-1H-Benzimidazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS103312-62-5
  • Purity/Analytical Methods: >99.0%
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103312-62-5 / 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

2-(((4-Chloro-3-methyl-2-pyridinyl)methyl)thio)-1H-benzimidazole | EC 600-417-3 | 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-1H-benzimidazole

Standard CAS: 103312-62-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103312-62-5
Multi CAS
Yes
Molecular Formula
C14H12ClN3S
Molecular Weight
289.800000
Exact Mass
289.044046
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)Cl
InChI
InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
InChIKey
NKBICFMRRCFCFT-UHFFFAOYSA-N
Synonyms
2-(((4-Chloro-3-methyl-2-pyridinyl)methyl)thio)-1H-benzimidazole EC 600-417-3 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-1H-benzimidazole RefChem:446865 2-(((4-Chloro-3-methylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.64
TPSA
41.57

LogP / Solubility

WLOGP
4.21
MLOGP
3.72
XLogP3
3.8
Consensus LogP
3.91
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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)
-1.5

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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