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CAS 20411-47-6 1-methylheptyl chloroacetate molecular structure lightbox
CAS RN: 20411-47-6

1-methylheptyl chloroacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20411-47-6
  • Purity/Analytical Methods: >99.0%
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20411-47-6 / octan-2-yl 2-chloroacetate

Standard CAS: 20411-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20411-47-6
Multi CAS
No
Molecular Formula
C10H19ClO2
Molecular Weight
206.710000
Exact Mass
206.107358
SMILES
CCCCCCC(C)OC(=O)CCl
InChI
InChI=1S/C10H19ClO2/c1-3-4-5-6-7-9(2)13-10(12)8-11/h9H,3-8H2,1-2H3
InChIKey
IJDHTIMWHATBKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
55.03
TPSA
26.3

LogP / Solubility

WLOGP
3.13
MLOGP
2.75
XLogP3
4
Consensus LogP
3.29
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
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)
-1.76

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
2

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