![CAS 1000577-81-0 tert-butyl 3-bromo-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000577-81-0.gif)
CAS RN: 1000577-81-0
tert-butyl 3-bromo-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250727 | 50mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-000313
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1000577-81-0 / tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
tert-butyl 3-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate | tert-butyl 3-bromo-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate | RefChem:893275
Basic Information
CAS
1000577-81-0
Multi CAS
No
Molecular Formula
C12H16BrNO2S
Molecular Weight
318.230000
Exact Mass
317.008510
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CS2)Br
InChI
InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-10-8(6-14)9(13)7-17-10/h7H,4-6H2,1-3H3
InChIKey
OZMHRZWKQLSLQP-UHFFFAOYSA-N
Synonyms
tert-butyl 3-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
tert-butyl 3-bromo-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
RefChem:893275
870-966-3
1000577-81-0
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72.37
TPSA
29.54
LogP / Solubility
WLOGP
3.8
MLOGP
3.36
XLogP3
3
Consensus LogP
3.39
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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