![CAS 175531-13-2 tert-butyl 2-(broMoMethyl)-1H-benzo[d]iMidazole-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/175531-13-2.gif)
CAS RN: 175531-13-2
tert-butyl 2-(broMoMethyl)-1H-benzo[d]iMidazole-1-carboxylate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260627 | 100mg | In stock | Shenzhen, Tianjin | Inquiry | |
| Batchno.20260424 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260211 | 1g | In stock | Shanghai, Tianjin | Inquiry | |
| Batchno.20260221 | 250mg | In stock | Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: SSC-077014
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 |
175531-13-2 / tert-butyl 2-(bromomethyl)benzimidazole-1-carboxylate
Basic Information
CAS
175531-13-2
Multi CAS
No
Molecular Formula
C13H15BrN2O2
Molecular Weight
311.170000
Exact Mass
310.031690
SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2N=C1CBr
InChI
InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
InChIKey
QQHSPDNLUDVJEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
74
TPSA
44.12
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
3.3
Consensus LogP
3.43
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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