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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
205827-96-9 / N-(2-chloro-5-nitrophenyl)benzamide
Basic Information
CAS
205827-96-9
Multi CAS
No
Molecular Formula
C13H9ClN2O3
Molecular Weight
276.670000
Exact Mass
276.030170
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H9ClN2O3/c14-11-7-6-10(16(18)19)8-12(11)15-13(17)9-4-2-1-3-5-9/h1-8H,(H,15,17)
InChIKey
JJQSSZABUGAGPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.5
TPSA
72.24
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.4
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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1,1,1,5,5,6,6,7,7,7-DECAFLUORO-2,4-HEPTANEDIONE
- CAS RN: 20583-66-8
- Product Code: starshine_CAS20583-66-8
- Purity/Analytical method: >99.0%
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