CAS RN: 1193512-72-9
(2,5-Difluorophenyl)(3-nitrophenyl)Methanone
- Product code: SSC-019912
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 |
1193512-72-9 / (2,5-difluorophenyl)-(3-nitrophenyl)methanone
(2,5-Difluorophenyl)(3-nitrophenyl)methanone | (2,5-difluorophenyl)-(3-nitrophenyl)methanone | SCHEMBL12196344
Basic Information
CAS
1193512-72-9
Multi CAS
No
Molecular Formula
C13H7F2NO3
Molecular Weight
263.200000
Exact Mass
263.039399
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=C(C=CC(=C2)F)F
InChI
InChI=1S/C13H7F2NO3/c14-9-4-5-12(15)11(7-9)13(17)8-2-1-3-10(6-8)16(18)19/h1-7H
InChIKey
CKBZMBPBJXHJTF-UHFFFAOYSA-N
Synonyms
(2,5-Difluorophenyl)(3-nitrophenyl)methanone
(2,5-difluorophenyl)-(3-nitrophenyl)methanone
SCHEMBL12196344
DTXSID50729294
MFCD17018711
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
62.89
TPSA
60.21
LogP / Solubility
WLOGP
3.1
MLOGP
2.74
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
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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