![CAS 300559-61-9 2-(2-CHLORO-ACETYLAMINO)-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1176014(1).gif)
CAS RN: 300559-61-9
2-(2-CHLORO-ACETYLAMINO)-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
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.20251121 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS300559-61-9
- Purity/Analytical Methods: >99.0%
300559-61-9 / methyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic Information
CAS
300559-61-9
Multi CAS
No
Molecular Formula
C12H14CLNO3S
Molecular Weight
287.760000
Exact Mass
287.038292
InChI
InChI=1S/C12H14ClNO3S/c1-17-12(16)10-7-4-2-3-5-8(7)18-11(10)14-9(15)6-13/h2-6H2,1H3,(H,14,15)
InChIKey
DNHJHAGGYDWGEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.65
TPSA
55.4
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
3.4
Consensus LogP
2.76
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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