CAS RN: 52548-84-2
1-(2-Chloroethyl)-1,3-Dihydro-2H-Benzimidazol-2-One
- Product code: SSC-159665
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
52548-84-2 / 3-(2-chloroethyl)-1H-benzimidazol-2-one
Basic Information
CAS
52548-84-2
Multi CAS
Yes
Molecular Formula
C9H9CLN2O
Molecular Weight
196.630000
Exact Mass
196.040341
InChI
InChI=1S/C9H9ClN2O/c10-5-6-12-8-4-2-1-3-7(8)11-9(12)13/h1-4H,5-6H2,(H,11,13)
InChIKey
SFTJKCPNRHYWEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.28
TPSA
37.79
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.81
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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