![CAS 1250999-99-5 4-(Tert-Butoxycarbonyl)-5,6-Dihydro-4H-Thieno[3,2-B]Pyrrole-2-Carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250999-99-5.gif)
CAS RN: 1250999-99-5
4-(Tert-Butoxycarbonyl)-5,6-Dihydro-4H-Thieno[3,2-B]Pyrrole-2-Carboxylic Acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250810 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250999-99-5
- Purity/Analytical Methods: >99.0%
1250999-99-5 / 4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
Basic Information
CAS
1250999-99-5
Multi CAS
No
Molecular Formula
C12H15NO4S
Molecular Weight
269.320000
Exact Mass
269.072179
SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=C(S2)C(=O)O
InChI
InChI=1S/C12H15NO4S/c1-12(2,3)17-11(16)13-5-4-8-7(13)6-9(18-8)10(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKey
OYSQLONLVJUCKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.56
TPSA
66.84
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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