CAS RN: 1415841-82-5
Tert-Butyl 3-bromo-5,6-dihydropyridine-1(2H)-carboxylate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-051949
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
- Available purity: >98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 1g | >98% | 1 In Stock | Shanghai | Inquiry |
| 5g | >98% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >98% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >98% | 0 Out of Stock | Beijing | Inquiry |
1415841-82-5 / tert-butyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
Basic Information
CAS
1415841-82-5
Multi CAS
No
Molecular Formula
C10H16BrNO2
Molecular Weight
262.140000
Exact Mass
261.036440
SMILES
CC(C)(C)OC(=O)N1CCC=C(C1)Br
InChI
InChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h5H,4,6-7H2,1-3H3
InChIKey
OCGCRVVGDPPGMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.43
TPSA
29.54
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.2
Consensus LogP
2.56
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
