CAS RN: 134434-31-4
3-Isoquinolinol(9CI)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS134434-31-4
- Purity/Analytical Methods: >99.0%
134434-31-4 / 2H-isoquinolin-3-one
Basic Information
CAS
134434-31-4
Multi CAS
No
Molecular Formula
C9H7NO
Molecular Weight
145.160000
Exact Mass
145.052764
SMILES
C1=CC2=CC(=O)NC=C2C=C1
InChI
InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChIKey
GYPOFOQUZZUVQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.57
TPSA
32.86
LogP / Solubility
WLOGP
1.53
MLOGP
1.34
XLogP3
0.6
Consensus LogP
1.16
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (87%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (10.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501
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