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CAS 20462-00-4 Ethyl 1,3-Dithiane-2-carboxylate molecular structure lightbox
CAS RN: 20462-00-4

Ethyl 1,3-Dithiane-2-carboxylate

  • Product code: SSC-096344
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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: 1g, 5g, 10g, 25g
  • Available purity: ≥97%
  • 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 20462-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

20462-00-4 / ethyl 1,3-dithiane-2-carboxylate

Standard CAS: 20462-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20462-00-4
Multi CAS
No
Molecular Formula
C7H12O2S2
Molecular Weight
192.300000
Exact Mass
192.027872
SMILES
CCOC(=O)C1SCCCS1
InChI
InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
InChIKey
ANEDZEVDORCLPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.95
TPSA
26.3

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
2.1
Consensus LogP
1.8
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-2.65

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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