![CAS 22518-00-9 1-[2-Hydroxy-4-(hydroxymethyl)phenyl]ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22518-00-9.gif)
CAS RN: 22518-00-9
1-[2-Hydroxy-4-(hydroxymethyl)phenyl]ethanone
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.20260319 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS22518-00-9
- Purity/Analytical Methods: >99.0%
22518-00-9 / 1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethanone
Basic Information
CAS
22518-00-9
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
SMILES
CC(=O)C1=C(C=C(C=C1)CO)O
InChI
InChI=1S/C9H10O3/c1-6(11)8-3-2-7(5-10)4-9(8)12/h2-4,10,12H,5H2,1H3
InChIKey
CEKCNQSWPNISHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.03
TPSA
57.53
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-2.96
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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