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: 25g, 10g, 100g, 1g, 5g, 0.25g, 500g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 25g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 4 In Stock | Beijing | Inquiry |
| 100g | >97% | 3 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Beijing | Inquiry |
| 5g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 500g | >97% | 0 Out of Stock | Beijing | Inquiry |
213382-45-7 / 5-bromo-4-fluoro-2-nitrobenzaldehyde
Basic Information
CAS
213382-45-7
Multi CAS
No
Molecular Formula
C7H3BrFNO3
Molecular Weight
248.010000
Exact Mass
246.928030
SMILES
C1=C(C(=CC(=C1Br)F)[N+](=O)[O-])C=O
InChI
InChI=1S/C7H3BrFNO3/c8-5-1-4(3-11)7(10(12)13)2-6(5)9/h1-3H
InChIKey
LQFBETPMHZUCCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.14
TPSA
60.21
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.59
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
Customers Also Viewed
-
(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid
- CAS RN: 213382-49-1
- Product Code: starshine_CAS213382-49-1
- Purity/Analytical method: >99.0%
-
-
Carbamic acid, [(3R,4R)-4-fluoro-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 213388-71-7
- Product Code: SSC-101869
-
Carbamic acid, [(3S,4S)-4-fluoro-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 213388-72-8
- Product Code: SSC-101870
-
-
![CAS 213388-71-7 Carbamic acid, [(3R,4R)-4-fluoro-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/213388-71-7.gif)
![CAS 213388-72-8 Carbamic acid, [(3S,4S)-4-fluoro-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/213388-72-8.gif)
