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CAS 177364-98-6 3 4-PROPYLENEDIOXYTHIOPHENE-2 5-DICARBO& molecular structure lightbox
CAS RN: 177364-98-6

3 4-PROPYLENEDIOXYTHIOPHENE-2 5-DICARBO&

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Batchno.20260515 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS177364-98-6
  • Purity/Analytical Methods: >99.0%
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177364-98-6 / 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid

Standard CAS: 177364-98-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177364-98-6
Multi CAS
No
Molecular Formula
C9H8O6S
Molecular Weight
244.220000
Exact Mass
244.004159
SMILES
C1COC2=C(SC(=C2OC1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O6S/c10-8(11)6-4-5(7(16-6)9(12)13)15-3-1-2-14-4/h1-3H2,(H,10,11)(H,12,13)
InChIKey
MCLQXEPXGNPDHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.84
TPSA
93.06

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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