CAS RN: 27230-51-9
4-Pyridylmercapto acetyl chloride hydrochloride
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.20251109 | 10g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS27230-51-9
- Purity/Analytical Methods: >99.0%
27230-51-9 / 2-pyridin-4-ylsulfanylacetyl chloride;hydrochloride
Basic Information
CAS
27230-51-9
Multi CAS
No
Molecular Formula
C7H7Cl2NOS
Molecular Weight
224.110000
Exact Mass
222.962540
SMILES
C1=CN=CC=C1SCC(=O)Cl.Cl
InChI
InChI=1S/C7H6ClNOS.ClH/c8-7(10)5-11-6-1-3-9-4-2-6;/h1-4H,5H2;1H
InChIKey
ONINFWNBKWMUCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.07
TPSA
29.96
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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
No
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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