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 |
13243-39-5 / 2-ethyl-6-nitro-1,3-benzoxazole
Basic Information
CAS
13243-39-5
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
SMILES
CCC1=NC2=C(O1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O3/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
InChIKey
PCGXXJTVFLMTPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.04
TPSA
69.17
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.24
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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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- Product Code: starshine_CAS13244-75-2
- Purity/Analytical method: >99.0%
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