CAS RN: 844-25-7
1-CYANO-2-BENZOYL-1,2-DIHYDROISOQUINOLINE
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.20250917 | 250mg / 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS844-25-7
- Purity/Analytical Methods: >99.0%
844-25-7 / 2-benzoyl-1H-isoquinoline-1-carbonitrile
Basic Information
CAS
844-25-7
Multi CAS
Yes
Molecular Formula
C17H12N2O
Molecular Weight
260.290000
Exact Mass
260.094963
InChI
InChI=1S/C17H12N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-11,16H
InChIKey
HIRCCKPODGFADB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
76.44
TPSA
44.1
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3
Consensus LogP
3.12
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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