![CAS 1416714-50-5 4-bromo-1-cyclopropyl-1H-benzo[d]imidazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416714-50-5.gif)
CAS RN: 1416714-50-5
4-bromo-1-cyclopropyl-1H-benzo[d]imidazole
- Product code: SSC-052214
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 | Shanghai | Inquiry |
1416714-50-5 / 4-bromo-1-cyclopropylbenzimidazole
Basic Information
CAS
1416714-50-5
Multi CAS
No
Molecular Formula
C10H9BrN2
Molecular Weight
237.100000
Exact Mass
235.994910
SMILES
C1CC1N2C=NC3=C2C=CC=C3Br
InChI
InChI=1S/C10H9BrN2/c11-8-2-1-3-9-10(8)12-6-13(9)7-4-5-7/h1-3,6-7H,4-5H2
InChIKey
XMZYAQWVNKCHOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.7
TPSA
17.82
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
2.6
Consensus LogP
2.83
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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