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CAS 110811-34-2 ethyl tetrahydro-2H-pyran-2-carboxylate molecular structure lightbox
CAS RN: 110811-34-2

ethyl tetrahydro-2H-pyran-2-carboxylate

  • Product code: SSC-011757
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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: ＞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 110811-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

110811-34-2 / ethyl oxane-2-carboxylate

ethyl 6-oxohexanoate | DTXSID30457523 | RefChem:344603

Standard CAS: 110811-34-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110811-34-2
Multi CAS
Yes
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CCOC(=O)C1CCCCO1
InChI
InChI=1S/C8H14O3/c1-2-10-8(9)7-5-3-4-6-11-7/h7H,2-6H2,1H3
InChIKey
LMMSPVMUSOMTDD-UHFFFAOYSA-N
Synonyms
ethyl 6-oxohexanoate DTXSID30457523 RefChem:344603 DTXCID20408342 Hexanoic acid, 6-oxo-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.22
TPSA
35.53

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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