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CAS 1917-97-1 Octan-2-yl (2,4-Dichlorophenoxy)acetate molecular structure lightbox
CAS RN: 1917-97-1

Octan-2-yl (2,4-Dichlorophenoxy)acetate

  • Product code: SSC-089774
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥96%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1917-97-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥96% 0 Out of Stock Beijing Inquiry

1917-97-1 / octan-2-yl 2-(2,4-dichlorophenoxy)acetate

Standard CAS: 1917-97-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1917-97-1
Multi CAS
No
Molecular Formula
C16H22Cl2O3
Molecular Weight
333.200000
Exact Mass
332.094600
SMILES
CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C16H22Cl2O3/c1-3-4-5-6-7-12(2)21-16(19)11-20-15-9-8-13(17)10-14(15)18/h8-10,12H,3-7,11H2,1-2H3
InChIKey
GJNVTNDAZUATRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
86.27
TPSA
35.53

LogP / Solubility

WLOGP
5.27
MLOGP
4.66
XLogP3
6.4
Consensus LogP
5.44
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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