CAS RN: 159153-39-6
3-(6-CHLORO-PYRIDIN-3-YL)-ACRYLIC ACID ETHYL 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.20250221 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS159153-39-6
- Purity/Analytical Methods: >99.0%
159153-39-6 / ethyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate
Basic Information
CAS
159153-39-6
Multi CAS
No
Molecular Formula
C10H10ClNO2
Molecular Weight
211.640000
Exact Mass
211.040006
SMILES
CCOC(=O)/C=C/C1=CN=C(C=C1)Cl
InChI
InChI=1S/C10H10ClNO2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3-7H,2H2,1H3/b6-4+
InChIKey
FHRIBCCVJCCJCZ-GQCTYLIASA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
54.91
TPSA
39.19
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-2.37
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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