![CAS 2197053-85-1 6-Chloro-2-(piperidin-3-yl)-1H-benzo[d]imidazole hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2197053-85-1.png)
CAS RN: 2197053-85-1
6-Chloro-2-(piperidin-3-yl)-1H-benzo[d]imidazole hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250227 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC897661
2197053-85-1 / 6-chloro-2-piperidin-3-yl-1H-benzimidazole;hydrochloride
Basic Information
CAS
2197053-85-1
Multi CAS
No
Molecular Formula
C12H15Cl2N3
Molecular Weight
272.170000
Exact Mass
271.064303
SMILES
C1CC(CNC1)C2=NC3=C(N2)C=C(C=C3)Cl.Cl
InChI
InChI=1S/C12H14ClN3.ClH/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8;/h3-4,6,8,14H,1-2,5,7H2,(H,15,16);1H
InChIKey
NNUOFRLQKQFXKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
73.2
TPSA
40.71
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.11
Consensus LogP
2.99
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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