CAS RN: 898792-61-5
6-(2-CHLOROPHENYL)-6-OXOHEXANOIC ACID
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.20260430 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS898792-61-5
- Purity/Analytical Methods: >99.0%
898792-61-5 / 6-(2-chlorophenyl)-6-oxohexanoic acid
Basic Information
CAS
898792-61-5
Multi CAS
No
Molecular Formula
C12H13CLO3
Molecular Weight
240.680000
Exact Mass
240.055322
InChI
InChI=1S/C12H13ClO3/c13-10-6-2-1-5-9(10)11(14)7-3-4-8-12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKey
YOIOTRBILKEUJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.89
TPSA
54.37
LogP / Solubility
WLOGP
3.17
MLOGP
2.79
XLogP3
2.2
Consensus LogP
2.72
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly 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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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