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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >98%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 0.1g | >98% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 1g | >98% | 1 In Stock | Hong Kong | Inquiry |
| 5g | >98% | 1 In Stock | Beijing | Inquiry |
| 10g | >98% | 1 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 0 Out of Stock | Shanghai | Inquiry |
13959-01-8 / ethyl 3-bromopyridine-4-carboxylate
Basic Information
CAS
13959-01-8
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CCOC(=O)C1=C(C=NC=C1)Br
InChI
InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-10-5-7(6)9/h3-5H,2H2,1H3
InChIKey
KAJIRIIDTCRPKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.89
TPSA
39.19
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
(E)-[(2E,4E)-5-anilinopenta-2,4-dienylidene]-phenylazanium:chloride
- CAS RN: 13959-24-5
- Product Code: starshine_CAS13959-24-5
- Purity/Analytical method: >99.0%
-
4-METHYL-2-VINYL-PYRIDINE
- CAS RN: 13959-34-7
- Product Code: starshine_CAS13959-34-7
- Purity/Analytical method: >99.0%
-
2-(diethoxymethyl)thiophene
- CAS RN: 13959-97-2
- Product Code: starshine_CAS13959-97-2
- Purity/Analytical method: >99.0%
-
![CAS 13959-24-5 (E)-[(2E,4E)-5-anilinopenta-2,4-dienylidene]-phenylazanium:chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/13959-24-5.gif)
