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CAS 260063-21-6 2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 260063-21-6

2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE-5-CARBOXYLIC ACID

  • Product code: SSC-122820
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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 260063-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

260063-21-6 / 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid

Standard CAS: 260063-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260063-21-6
Multi CAS
No
Molecular Formula
C7H6O4S
Molecular Weight
186.190000
Exact Mass
185.998680
SMILES
C1COC2=C(SC=C2O1)C(=O)O
InChI
InChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
InChIKey
DCCRIIFBJZOPAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.27
TPSA
55.76

LogP / Solubility

WLOGP
1.22
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-2.99

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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