Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
124169-54-6 / 2,6-difluoro-3-nitrobenzamide
Basic Information
CAS
124169-54-6
Multi CAS
No
Molecular Formula
C7H4F2N2O3
Molecular Weight
202.110000
Exact Mass
202.018998
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])F)C(=O)N)F
InChI
InChI=1S/C7H4F2N2O3/c8-3-1-2-4(11(13)14)6(9)5(3)7(10)12/h1-2H,(H2,10,12)
InChIKey
GJMBOZSWKMBYGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.53
TPSA
86.23
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.8
Consensus LogP
0.88
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.26
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 124184-67-4 D-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/124184-67-4.gif)
