CAS RN: 142937-55-1
2,3-Pentanedione, 4,5-dihydroxy- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS142937-55-1
- Purity/Analytical Methods: >99.0%
142937-55-1 / 4,5-dihydroxypentane-2,3-dione
Basic Information
CAS
142937-55-1
Multi CAS
No
Molecular Formula
C5H8O4
Molecular Weight
132.110000
Exact Mass
132.042259
SMILES
CC(=O)C(=O)C(CO)O
InChI
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3
InChIKey
UYTRITJAZOPLCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
28.78
TPSA
74.6
LogP / Solubility
WLOGP
-1.5
MLOGP
-1.33
XLogP3
-1.7
Consensus LogP
-1.51
Log S (ESOL)
0.49
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.37
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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