CAS RN: 1071974-01-0
Benzyl 2-cyano-2-(4-fluoro-5-Methyl-2-nitrophenyl)acetate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250205 | 50mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-008650
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1071974-01-0 / benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate
benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate | MFCD28369447 | C17H13FN2O4
Basic Information
CAS
1071974-01-0
Multi CAS
No
Molecular Formula
C17H13FN2O4
Molecular Weight
328.290000
Exact Mass
328.085935
SMILES
CC1=CC(=C(C=C1F)[N+](=O)[O-])C(C#N)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H13FN2O4/c1-11-7-13(16(20(22)23)8-15(11)18)14(9-19)17(21)24-10-12-5-3-2-4-6-12/h2-8,14H,10H2,1H3
InChIKey
IYULZAQZZQQAFH-UHFFFAOYSA-N
Synonyms
benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate
MFCD28369447
C17H13FN2O4
SCHEMBL187508
IYULZAQZZQQAFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
82.38
TPSA
93.23
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
3.5
Consensus LogP
3.3
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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