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, 0.1g, 1g, 5g, 10g
- Available purity: ≥95%
- 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 | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1436608-93-3 / (2-fluoro-4-nitrophenyl)boronic acid
Basic Information
CAS
1436608-93-3
Multi CAS
No
Molecular Formula
C6H5BFNO4
Molecular Weight
184.920000
Exact Mass
185.029566
SMILES
B(C1=C(C=C(C=C1)[N+](=O)[O-])F)(O)O
InChI
InChI=1S/C6H5BFNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3,10-11H
InChIKey
LIHVMWUGFTUYLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.88
TPSA
83.6
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.52
XLogP3
-0.59
Consensus LogP
-0.57
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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