![CAS 1416714-00-5 4-bromo-1-cyclopropyl-1H-benzo[d]imidazol-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416714-00-5.gif)
CAS RN: 1416714-00-5
4-bromo-1-cyclopropyl-1H-benzo[d]imidazol-2(3H)-one
- Product code: SSC-052204
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 |
1416714-00-5 / 7-bromo-3-cyclopropyl-1H-benzimidazol-2-one
Basic Information
CAS
1416714-00-5
Multi CAS
No
Molecular Formula
C10H9BrN2O
Molecular Weight
253.090000
Exact Mass
251.989830
SMILES
C1CC1N2C3=C(C(=CC=C3)Br)NC2=O
InChI
InChI=1S/C10H9BrN2O/c11-7-2-1-3-8-9(7)12-10(14)13(8)6-4-5-6/h1-3,6H,4-5H2,(H,12,14)
InChIKey
CCIKBEPPBQBVCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.53
TPSA
37.79
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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