CAS RN: 126522-01-8
METHYL 4H-(1)-BENZOPYRANO(4 3-B)THIOPHE&
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251020 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: starshine_CAS126522-01-8
- Purity/Analytical Methods: >99.0%
126522-01-8 / methyl 4H-thieno[3,2-c]chromene-2-carboxylate
Basic Information
CAS
126522-01-8
Multi CAS
No
Molecular Formula
C13H10O3S
Molecular Weight
246.280000
Exact Mass
246.035065
SMILES
COC(=O)C1=CC2=C(S1)C3=CC=CC=C3OC2
InChI
InChI=1S/C13H10O3S/c1-15-13(14)11-6-8-7-16-10-5-3-2-4-9(10)12(8)17-11/h2-6H,7H2,1H3
InChIKey
SSWWLCIIZQNEAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
65.43
TPSA
35.53
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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