CAS RN: 20432-36-4
TRANS,TRANS-5-(4-(DIMETHYLAMINO)PHENYL)- 2,4-PENTADIENAL, 99
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.20260406 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS20432-36-4
- Purity/Analytical Methods: >99.0%
20432-36-4 / (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal
Basic Information
CAS
20432-36-4
Multi CAS
No
Molecular Formula
C13H15NO
Molecular Weight
201.260000
Exact Mass
201.115364
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C=C/C=O
InChI
InChI=1S/C13H15NO/c1-14(2)13-9-7-12(8-10-13)6-4-3-5-11-15/h3-11H,1-2H3/b5-3+,6-4+
InChIKey
JYHAOJGBXVCDOC-GGWOSOGESA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
65.01
TPSA
20.31
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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