CAS RN: 49763-66-8
4-N-OCTYLBENZALDEHYDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250113 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS49763-66-8
- Purity/Analytical Methods: >99.0%
49763-66-8 / 4-octylbenzaldehyde
Basic Information
CAS
49763-66-8
Multi CAS
No
Molecular Formula
C15H22O
Molecular Weight
218.330000
Exact Mass
218.167065
InChI
InChI=1S/C15H22O/c1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14/h9-13H,2-8H2,1H3
InChIKey
IHKVZPVHTKOSLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
68.91
TPSA
17.07
LogP / Solubility
WLOGP
4.4
MLOGP
3.88
XLogP3
5.2
Consensus LogP
4.49
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93
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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