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: 10g, 5g, 1g, 25g, 100g, 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 |
|---|---|---|---|---|
| 10g | ≥97% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 4 In Stock | Shenzhen | Inquiry |
| 1g | ≥97% | 2 In Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 100g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 500g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
251300-28-4 / 5-bromo-3-fluoro-2-hydroxybenzaldehyde
Basic Information
CAS
251300-28-4
Multi CAS
No
Molecular Formula
C7H4BrFO2
Molecular Weight
219.010000
Exact Mass
217.937870
SMILES
C1=C(C=C(C(=C1C=O)O)F)Br
InChI
InChI=1S/C7H4BrFO2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
InChIKey
YYCQXIWKIRQWHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.15
TPSA
37.3
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-2.56
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
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![CAS 251310-52-8 ETHYL 2-[1-(4-NITROPHENYL)-4-PIPERIDINYLIDENE]ACETATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3329966.gif)
