![CAS 130209-90-4 (R,S)-Methyl-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothino[3.2-c]pyridin-5-yl)acetatehydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/130209-90-4.gif)
CAS RN: 130209-90-4
(R,S)-Methyl-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothino[3.2-c]pyridin-5-yl)acetatehydrochloride
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260325 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS130209-90-4
- Purity/Analytical Methods: >99.0%
130209-90-4 / methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrochloride
Basic Information
CAS
130209-90-4
Multi CAS
No
Molecular Formula
C16H17Cl2NO2S
Molecular Weight
358.300000
Exact Mass
357.035705
SMILES
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.Cl
InChI
InChI=1S/C16H16ClNO2S.ClH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9,15H,6,8,10H2,1H3;1H
InChIKey
XIHVAFJSGWDBGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.89
TPSA
29.54
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
Adenostemmoside A
- CAS RN: 130217-15-1
- Product Code: starshine_CAS130217-15-1
- Purity/Analytical method: >99.0%
-
Adenostemmoic acid B
- CAS RN: 130217-16-2
- Product Code: starshine_CAS130217-16-2
- Purity/Analytical method: >99.0%
-
Adenostemmoic acid C
- CAS RN: 130217-18-4
- Product Code: starshine_CAS130217-18-4
- Purity/Analytical method: >99.0%
-
Adenostemmoic acid D
- CAS RN: 130217-20-8
- Product Code: starshine_CAS130217-20-8
- Purity/Analytical method: >99.0%
-
5-O-TERT-BUTYLDIPHENYLSILYL-2,3-O-ISOPROPYLIDENE-D-LYXONO-1,4-LACTONE
- CAS RN: 130222-84-3
- Product Code: starshine_CAS130222-84-3
- Purity/Analytical method: >99.0%
-
(R)-t-Butyl glycidyl ether
- CAS RN: 130232-98-3
- Product Code: starshine_CAS130232-98-3
- Purity/Analytical method: >99.0%
