CAS RN: 2271090-84-5
(S)-4-Hydroxy-2-(hydroxymethyl)-2-cyclopenten-1-one
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.20250527 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: ICTH1722
- Purity/Analytical Methods: >90.0%(GC)
2271090-84-5 / 4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
Basic Information
CAS
2271090-84-5
Multi CAS
No
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
SMILES
C1C(C=C(C1=O)CO)O
InChI
InChI=1S/C6H8O3/c7-3-4-1-5(8)2-6(4)9/h1,5,7-8H,2-3H2
InChIKey
SAXYYSFDXQHLOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
30.8
TPSA
57.53
LogP / Solubility
WLOGP
-0.76
MLOGP
-0.68
XLogP3
-0.9
Consensus LogP
-0.78
Log S (ESOL)
-0.09
Class (ESOL)
Very soluble
Log S (Ali)
-0.06
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.02
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
