CAS RN: 134036-52-5
AG 490
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260602 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260412 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260531 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250331 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250902 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20260305 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20251130 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS134036-52-5
- Purity/Analytical Methods: >99.0%
134036-52-5 / (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
Basic Information
CAS
134036-52-5
Multi CAS
No
Molecular Formula
C17H14N2O3
Molecular Weight
294.300000
Exact Mass
294.100442
SMILES
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
InChIKey
TUCIOBMMDDOEMM-RIYZIHGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
81.65
TPSA
93.35
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501
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