CAS RN: 1416714-30-1
3-methylisoquinoline-8-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.20251229 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1416714-30-1
- Purity/Analytical Methods: >99.0%
1416714-30-1 / 3-methylisoquinoline-8-carbaldehyde
Basic Information
CAS
1416714-30-1
Multi CAS
No
Molecular Formula
C11H9NO
Molecular Weight
171.190000
Exact Mass
171.068414
SMILES
CC1=CC2=C(C=N1)C(=CC=C2)C=O
InChI
InChI=1S/C11H9NO/c1-8-5-9-3-2-4-10(7-13)11(9)6-12-8/h2-7H,1H3
InChIKey
WLUUTZGTOFMSFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.87
TPSA
29.96
LogP / Solubility
WLOGP
2.36
MLOGP
2.07
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
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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