CAS RN: 2570179-39-2
Heptanoic acid, 7-chloro-2,2-dimethyl-, ethyl ester
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.20251221 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2570179-39-2
- Purity/Analytical Methods: >99.0%
2570179-39-2 / ethyl 7-chloro-2,2-dimethylheptanoate
Basic Information
CAS
2570179-39-2
Multi CAS
No
Molecular Formula
C11H21ClO2
Molecular Weight
220.730000
Exact Mass
220.123008
SMILES
CCOC(=O)C(C)(C)CCCCCCl
InChI
InChI=1S/C11H21ClO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKey
SNKVTFNYCZVRJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
59.6
TPSA
26.3
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.74
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)
-1.67
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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