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CAS 188525-88-4 1,3-Dioxole-4-carboxylicacid,5-ethyl-2-oxo-(9CI) molecular structure lightbox
CAS RN: 188525-88-4

1,3-Dioxole-4-carboxylicacid,5-ethyl-2-oxo-(9CI)

  • Product code: SSC-087735
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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
  • Available purity: ≥95%
  • 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 188525-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

188525-88-4 / 5-ethyl-2-oxo-1,3-dioxole-4-carboxylic acid

Standard CAS: 188525-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188525-88-4
Multi CAS
No
Molecular Formula
C6H6O5
Molecular Weight
158.110000
Exact Mass
158.021523
SMILES
CCC1=C(OC(=O)O1)C(=O)O
InChI
InChI=1S/C6H6O5/c1-2-3-4(5(7)8)11-6(9)10-3/h2H2,1H3,(H,7,8)
InChIKey
UTSRHRYKAQBZLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
33.58
TPSA
80.65

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.8
Consensus LogP
0.57
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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