CAS RN: 123064-05-1
β-Cyano-β-Methyl-hydrocinnaMic Acid Ethyl Ester
- Product code: SSC-026734
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.25g, 10g, 0.1g
- Available purity: >95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 5 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 2 In Stock | Hong Kong | Inquiry |
123064-05-1 / ethyl 3-cyano-3-phenylbutanoate
Basic Information
CAS
123064-05-1
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CCOC(=O)CC(C)(C#N)C1=CC=CC=C1
InChI
InChI=1S/C13H15NO2/c1-3-16-12(15)9-13(2,10-14)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKey
IAYGTAIDMGEZSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
60.66
TPSA
50.09
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.2
Consensus LogP
2.25
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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