CAS RN: 923170-53-0
4-(DIFLUOROMETHOXY)-5-METHOXY-2-NITROBENZOIC ACID
- Product code: SSC-205914
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 |
923170-53-0 / 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid
Basic Information
CAS
923170-53-0
Multi CAS
No
Molecular Formula
C9F2H7NO6
Molecular Weight
263.150000
Exact Mass
263.024143
InChI
InChI=1S/C9H7F2NO6/c1-17-6-2-4(8(13)14)5(12(15)16)3-7(6)18-9(10)11/h2-3,9H,1H3,(H,13,14)
InChIKey
WSAFMMNHUKTIFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.24
TPSA
98.9
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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