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 | Beijing | Inquiry |
2036081-86-2 / 5-[2-chloro-6-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one
Basic Information
CAS
2036081-86-2
Multi CAS
No
Molecular Formula
C14H8ClF3N2O2
Molecular Weight
328.670000
Exact Mass
328.022640
SMILES
C1=CC(=C(C(=C1)Cl)C2=CC3=C(C=C2)NC(=O)N3)OC(F)(F)F
InChI
InChI=1S/C14H8ClF3N2O2/c15-8-2-1-3-11(22-14(16,17)18)12(8)7-4-5-9-10(6-7)20-13(21)19-9/h1-6H,(H2,19,20,21)
InChIKey
COBXSLRIXGQVGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.05
TPSA
57.88
LogP / Solubility
WLOGP
4.08
MLOGP
3.6
XLogP3
4
Consensus LogP
3.89
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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