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CAS 118313-35-2 5-METHOXY-2H-ISOQUINOLIN-1-ONE molecular structure lightbox
CAS RN: 118313-35-2

5-METHOXY-2H-ISOQUINOLIN-1-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260617 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118313-35-2
  • Purity/Analytical Methods: >99.0%
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118313-35-2 / 5-methoxy-2H-isoquinolin-1-one

5-METHOXY-1,2-DIHYDROISOQUINOLIN-1-ONE | RefChem:536556 | 856-230-4

Standard CAS: 118313-35-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118313-35-2
Multi CAS
Yes
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
COC1=CC=CC2=C1C=CNC2=O
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-6H,1H3,(H,11,12)
InChIKey
JTIMZAUBSBUCNK-UHFFFAOYSA-N
Synonyms
5-METHOXY-1,2-DIHYDROISOQUINOLIN-1-ONE RefChem:536556 856-230-4 5-methoxyisoquinolin-1(2H)-one 5-methoxy-2H-isoquinolin-1-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.12
TPSA
42.09

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.7

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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