CAS RN: 108384-36-7
1-Cyclopentene-1-carboxylic acid, 3-oxo- (9CI)
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.20250203 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS108384-36-7
- Purity/Analytical Methods: >99.0%
108384-36-7 / 3-oxocyclopentene-1-carboxylic acid
3-OXOCYCLOPENT-1-ENE-1-CARBOXYLIC ACID | DTXSID70910708 | RefChem:1068430
Basic Information
CAS
108384-36-7
Multi CAS
No
Molecular Formula
C6H6O3
Molecular Weight
126.110000
Exact Mass
126.031694
SMILES
C1CC(=O)C=C1C(=O)O
InChI
InChI=1S/C6H6O3/c7-5-2-1-4(3-5)6(8)9/h3H,1-2H2,(H,8,9)
InChIKey
OVRALHWIAFCVSV-UHFFFAOYSA-N
Synonyms
3-OXOCYCLOPENT-1-ENE-1-CARBOXYLIC ACID
DTXSID70910708
RefChem:1068430
DTXCID801339753
3-oxocyclopent-1-enecarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.96
TPSA
54.37
LogP / Solubility
WLOGP
0.36
MLOGP
0.31
XLogP3
-0.2
Consensus LogP
0.16
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very 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)
-3.23
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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