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 | Beijing | Inquiry |
19165-25-4 / 6-bromo-2-methyl-3,1-benzoxazin-4-one
Basic Information
CAS
19165-25-4
Multi CAS
No
Molecular Formula
C9H6BrNO2
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)O1
InChI
InChI=1S/C9H6BrNO2/c1-5-11-8-3-2-6(10)4-7(8)9(12)13-5/h2-4H,1H3
InChIKey
JCRULBKTDUOWMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
52.72
TPSA
43.1
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2
Consensus LogP
2.08
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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2-(2,6-dioxopiperidin-3-yl)-4-nitroisoindoline-1,3-dione
- CAS RN: 19171-18-7
- Product Code: SSC-089775
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