CAS RN: 137013-14-0
2-Pyridinecarboxaldehyde, 5-(1-methylethyl)- (9CI)
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.20251217 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS137013-14-0
- Purity/Analytical Methods: >99.0%
137013-14-0 / 5-propan-2-ylpyridine-2-carbaldehyde
Basic Information
CAS
137013-14-0
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CC(C)C1=CN=C(C=C1)C=O
InChI
InChI=1S/C9H11NO/c1-7(2)8-3-4-9(6-11)10-5-8/h3-7H,1-2H3
InChIKey
ZMIPJSJRIRWJBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.71
TPSA
29.96
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.2
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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