CAS RN: 9052-45-3
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Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
| Batchno.20250214 |
250g |
Out of stock |
15 business days | Inquiry |
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Product code:
starshine_CAS9052-45-3
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Purity/Analytical Methods:
>99.0%
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9052-45-3 / 1,2-bis(ethenyl)benzene;prop-2-enoic acid
Standard CAS: 9052-45-3
Multi CAS: Yes
Basic Information
CAS
9052-45-3
Multi CAS
Yes
Molecular Formula
C13H14O2
Molecular Weight
202.250000
Exact Mass
202.099380
InChI
InChI=1S/C10H10.C3H4O2/c1-3-9-7-5-6-8-10(9)4-2;1-2-3(4)5/h3-8H,1-2H2;2H,1H2,(H,4,5)
InChIKey
TXDYWJDYXZCRAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.46
TPSA
37.3
LogP / Solubility
WLOGP
3.23
MLOGP
2.84
XLogP3
3.23
Consensus LogP
3.1
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-1.66
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