CAS RN: 1180676-33-8
2-Pentenoic acid, 5-(4-chlorophenyl)-3-phenyl-, (2E)-
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.20250412 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1180676-33-8
- Purity/Analytical Methods: >99.0%
1180676-33-8 / (E)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
PS 48 | PS48 | (Z)-5-(4-Chlorophenyl)-3-phenylpent-2-enoic acid
Basic Information
CAS
1180676-33-8
Multi CAS
Yes
Molecular Formula
C17H15ClO2
Molecular Weight
286.800000
Exact Mass
286.076057
SMILES
C1=CC=C(C=C1)/C(=C/C(=O)O)/CCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12+
InChIKey
LLJYFDRQFPQGNY-NTCAYCPXSA-N
Synonyms
PS 48
PS48
(Z)-5-(4-Chlorophenyl)-3-phenylpent-2-enoic acid
PS-48
(2z)-5-(4-Chlorophenyl)-3-Phenylpent-2-Enoic Acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
81.83
TPSA
37.3
LogP / Solubility
WLOGP
4.44
MLOGP
3.92
XLogP3
5
Consensus LogP
4.45
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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