CAS RN: 1198794-10-3
2-(4-tert-Butylphenyl)pyridine-4-carbaldehyde
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.20250110 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1198794-10-3
- Purity/Analytical Methods: >99.0%
1198794-10-3 / 2-(4-tert-butylphenyl)pyridine-4-carbaldehyde
2-(4-(tert-butyl)phenyl)isonicotinaldehyde | 2-(4-TERT-BUTYLPHENYL)PYRIDINE-4-CARBALDEHYDE | SCHEMBL13568534
Basic Information
CAS
1198794-10-3
Multi CAS
No
Molecular Formula
C16H17NO
Molecular Weight
239.310000
Exact Mass
239.131014
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC=CC(=C2)C=O
InChI
InChI=1S/C16H17NO/c1-16(2,3)14-6-4-13(5-7-14)15-10-12(11-18)8-9-17-15/h4-11H,1-3H3
InChIKey
IRAFCKXPHCKSJO-UHFFFAOYSA-N
Synonyms
2-(4-(tert-butyl)phenyl)isonicotinaldehyde
2-(4-TERT-BUTYLPHENYL)PYRIDINE-4-CARBALDEHYDE
SCHEMBL13568534
DB-422172
E87917
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
73.76
TPSA
29.96
LogP / Solubility
WLOGP
3.86
MLOGP
3.4
XLogP3
3.6
Consensus LogP
3.62
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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