CAS RN: 99840-59-2
2H-Benzimidazol-2-one,5-(1,1-dimethylethyl)-1,3-dihydro-(9CI)
- Product code: SSC-213373
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 | Shenzhen | Inquiry |
99840-59-2 / 5-tert-butyl-1,3-dihydrobenzimidazol-2-one
Basic Information
CAS
99840-59-2
Multi CAS
Yes
Molecular Formula
C11H14N2O
Molecular Weight
190.240000
Exact Mass
190.110613
InChI
InChI=1S/C11H14N2O/c1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8/h4-6H,1-3H3,(H2,12,13,14)
InChIKey
BAZSVTYRUIVMIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
57.62
TPSA
48.65
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
