CAS RN: 22409-86-5
3-Phenoxypropanal
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.20260629 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS22409-86-5
- Purity/Analytical Methods: >99.0%
22409-86-5 / 3-phenoxypropanal
Basic Information
CAS
22409-86-5
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
SMILES
C1=CC=C(C=C1)OCCC=O
InChI
InChI=1S/C9H10O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-7H,4,8H2
InChIKey
PAXQETGAVVOTSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
42.62
TPSA
26.3
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.49
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)
-2.46
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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