CAS RN: 76014-80-7
4-oxo-4-(3-pyridinebutanal)
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.20250410 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS76014-80-7
- Purity/Analytical Methods: >99.0%
76014-80-7 / 4-oxo-4-pyridin-3-ylbutanal
Basic Information
CAS
76014-80-7
Multi CAS
Yes
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2
InChIKey
CFONOJVUTZAMCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
43.87
TPSA
47.03
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
-0.2
Consensus LogP
0.71
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
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)
-2.83
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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