CAS RN: 81017-23-4
3-CARBOXYUMBELLIFERYL ACETATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260511 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS81017-23-4
- Purity/Analytical Methods: >99.0%
81017-23-4 / 7-acetyloxy-2-oxochromene-3-carboxylic acid
Basic Information
CAS
81017-23-4
Multi CAS
No
Molecular Formula
C12H8O6
Molecular Weight
248.190000
Exact Mass
248.032088
InChI
InChI=1S/C12H8O6/c1-6(13)17-8-3-2-7-4-9(11(14)15)12(16)18-10(7)5-8/h2-5H,1H3,(H,14,15)
InChIKey
JPSXXVSPZSKYBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.75
TPSA
93.81
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
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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