CAS RN: 1169491-14-8
4,7-Dihydro-5H-Thieno[2,3…
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1169491-14-8
- Purity/Analytical Methods: >99.0%
1169491-14-8 / 5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
4H,5H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID | 4H,5H,7H-thieno(2,3-c)pyran-3-carboxylic acid | RefChem:527236
Basic Information
CAS
1169491-14-8
Multi CAS
No
Molecular Formula
C8H8O3S
Molecular Weight
184.210000
Exact Mass
184.019415
SMILES
C1COCC2=C1C(=CS2)C(=O)O
InChI
InChI=1S/C8H8O3S/c9-8(10)6-4-12-7-3-11-2-1-5(6)7/h4H,1-3H2,(H,9,10)
InChIKey
OPMGBYIAUZTFHQ-UHFFFAOYSA-N
Synonyms
4H,5H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
4H,5H,7H-thieno(2,3-c)pyran-3-carboxylic acid
RefChem:527236
894-809-3
4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.64
TPSA
46.53
LogP / Solubility
WLOGP
1.52
MLOGP
1.33
XLogP3
0.8
Consensus LogP
1.22
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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