CAS RN: 2437-62-9
1-Butanone,1-(2,4,6-trihydroxyphenyl)-
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.20250908 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2437-62-9
- Purity/Analytical Methods: >99.0%
2437-62-9 / 1-(2,4,6-trihydroxyphenyl)butan-1-one
Basic Information
CAS
2437-62-9
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
CCCC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C10H12O4/c1-2-3-7(12)10-8(13)4-6(11)5-9(10)14/h4-5,11,13-14H,2-3H2,1H3
InChIKey
NSFOTVGLNZUKLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
50.67
TPSA
77.76
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
1.9
Consensus LogP
1.75
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.65
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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