CAS RN: 21866-70-6
Α-METHYLCINNAMALDEHYDE
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.20251202 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS21866-70-6
- Purity/Analytical Methods: >99.0%
21866-70-6 / 3-phenylbut-2-enal
Basic Information
CAS
21866-70-6
Multi CAS
No
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
SMILES
CC(=CC=O)C1=CC=CC=C1
InChI
InChI=1S/C10H10O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
IEARORYJISZKGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.16
TPSA
17.07
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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