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: 1g, 5g, 25g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 5g | -- | 5 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 25g | -- | 2 In Stock | Beijing | Inquiry |
| 25g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 10g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1214387-06-0 / ethyl 4,5-difluoro-2-nitrobenzoate
Basic Information
CAS
1214387-06-0
Multi CAS
No
Molecular Formula
C9H7F2NO4
Molecular Weight
231.150000
Exact Mass
231.034314
SMILES
CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])F)F
InChI
InChI=1S/C9H7F2NO4/c1-2-16-9(13)5-3-6(10)7(11)4-8(5)12(14)15/h3-4H,2H2,1H3
InChIKey
CWBDZGOBRZAYMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
48.97
TPSA
69.44
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.67
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
-
-
-
Methyl 3-chloro-5-fluoropyridine-2-carboxylate
- CAS RN: 1214387-31-1
- Product Code: SSC-023902
-
-
-
