![CAS 955373-67-8 2,3-Dihydrothieno[3,4-b][1,4]dioxine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/955373-67-8.gif)
CAS RN: 955373-67-8
2,3-Dihydrothieno[3,4-b][1,4]dioxine-2-carboxylic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS955373-67-8
- Purity/Analytical Methods: >99.0%
955373-67-8 / 2,3-dihydrothieno[3,4-b][1,4]dioxine-3-carboxylic acid
Basic Information
CAS
955373-67-8
Multi CAS
No
Molecular Formula
C7H6O4S
Molecular Weight
186.190000
Exact Mass
185.998680
InChI
InChI=1S/C7H6O4S/c8-7(9)4-1-10-5-2-12-3-6(5)11-4/h2-4H,1H2,(H,8,9)
InChIKey
CAHFWFCOAPQXBC-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
41.87
TPSA
55.76
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.9
Consensus LogP
0.91
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-3.17
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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