CAS RN: 176548-78-0
Ethanone, 1-(5-fluoro-2-methyl-3-nitrophenyl)-
- Product code: SSC-077312
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 | Hong Kong | Inquiry |
176548-78-0 / 1-(5-fluoro-2-methyl-3-nitrophenyl)ethanone
Basic Information
CAS
176548-78-0
Multi CAS
No
Molecular Formula
C9H8FNO3
Molecular Weight
197.160000
Exact Mass
197.048821
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])F)C(=O)C
InChI
InChI=1S/C9H8FNO3/c1-5-8(6(2)12)3-7(10)4-9(5)11(13)14/h3-4H,1-2H3
InChIKey
RNJDBIDHNPTLQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.8
TPSA
60.21
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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