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 |
720720-60-5 / 4-(3-oxomorpholin-4-yl)benzoic acid
Basic Information
CAS
720720-60-5
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
InChI
InChI=1S/C11H11NO4/c13-10-7-16-6-5-12(10)9-3-1-8(2-4-9)11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
HUZZDKHRFFOLQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.57
TPSA
66.84
LogP / Solubility
WLOGP
0.75
MLOGP
0.66
XLogP3
0.5
Consensus LogP
0.64
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
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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