CAS RN: 1256037-07-6
N-(2-acetyl-3,4-diMethoxyphenyl)-3-fluorobenzaMide
- Product code: SSC-030363
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 | Shenzhen | Inquiry |
1256037-07-6 / N-(2-acetyl-3,4-dimethoxyphenyl)-3-fluorobenzamide
Basic Information
CAS
1256037-07-6
Multi CAS
No
Molecular Formula
C17H16FNO4
Molecular Weight
317.310000
Exact Mass
317.106336
SMILES
CC(=O)C1=C(C=CC(=C1OC)OC)NC(=O)C2=CC(=CC=C2)F
InChI
InChI=1S/C17H16FNO4/c1-10(20)15-13(7-8-14(22-2)16(15)23-3)19-17(21)11-5-4-6-12(18)9-11/h4-9H,1-3H3,(H,19,21)
InChIKey
AXYKZHXKGGMYKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.9
TPSA
64.63
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
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
Leadlikeness
Yes
Synthetic Accessibility
2.5
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