CAS RN: 40738-40-7
2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260423 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS40738-40-7
- Purity/Analytical Methods: >99.0%
40738-40-7 / 7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
Basic Information
CAS
40738-40-7
Multi CAS
No
Molecular Formula
C13H12O4
Molecular Weight
232.230000
Exact Mass
232.073559
InChI
InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
InChIKey
JHELBXAAAYUKCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.27
TPSA
67.51
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.2
Consensus LogP
1.62
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
1-Acenaphthenamine
- CAS RN: 40745-44-6
- Product Code: starshine_CAS40745-44-6
- Purity/Analytical method: >99.0%
-
2-cyclopropyl-1H-indole
- CAS RN: 40748-44-5
- Product Code: starshine_CAS40748-44-5
- Purity/Analytical method: >99.0%
