CAS RN: 1242156-55-3
2-(3-chloro-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1(2H)-one
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.20250729 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1242156-55-3
- Purity/Analytical Methods: >99.0%
1242156-55-3 / 2-[3-chloro-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
Basic Information
CAS
1242156-55-3
Multi CAS
No
Molecular Formula
C19H15ClFNO2
Molecular Weight
343.800000
Exact Mass
343.077535
SMILES
C1CC1C2=CC(=C3C(=C2)C=CN(C3=O)C4=C(C(=CC=C4)Cl)CO)F
InChI
InChI=1S/C19H15ClFNO2/c20-15-2-1-3-17(14(15)10-23)22-7-6-12-8-13(11-4-5-11)9-16(21)18(12)19(22)24/h1-3,6-9,11,23H,4-5,10H2
InChIKey
UBCCFGGONNZNJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.41
TPSA
42.23
LogP / Solubility
WLOGP
4.15
MLOGP
3.67
XLogP3
3.8
Consensus LogP
3.87
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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