![CAS 80525-95-7 5-chloro-7-methylbenzo[d]oxazol-2(3h)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80525-95-7.gif)
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 | Hong Kong | Inquiry |
80525-95-7 / 5-chloro-7-methyl-3H-1,3-benzoxazol-2-one
Basic Information
CAS
80525-95-7
Multi CAS
No
Molecular Formula
C8H6CLNO2
Molecular Weight
183.590000
Exact Mass
183.008706
InChI
InChI=1S/C8H6ClNO2/c1-4-2-5(9)3-6-7(4)12-8(11)10-6/h2-3H,1H3,(H,10,11)
InChIKey
WBBSTFQOSDNXDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.58
TPSA
46
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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