CAS RN: 13565-07-6
(2E)-3-(4-methylphenyl)acryloyl chloride
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.20260427 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS13565-07-6
- Purity/Analytical Methods: >99.0%
13565-07-6 / (E)-3-(4-methylphenyl)prop-2-enoyl chloride
Basic Information
CAS
13565-07-6
Multi CAS
No
Molecular Formula
C10H9ClO
Molecular Weight
180.630000
Exact Mass
180.034193
SMILES
CC1=CC=C(C=C1)/C=C/C(=O)Cl
InChI
InChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKey
ARGVABDJPRRAQI-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.07
TPSA
17.07
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
3.2
Consensus LogP
2.8
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS13566-03-5
- Purity/Analytical method: >99.0%
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