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CAS 21201-50-3 2-Hydroxyisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 21201-50-3

2-Hydroxyisoquinolin-1(2H)-one

  • Product code: SSC-101251
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21201-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

21201-50-3 / 2-hydroxyisoquinolin-1-one

Standard CAS: 21201-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21201-50-3
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
C1=CC=C2C(=C1)C=CN(C2=O)O
InChI
InChI=1S/C9H7NO2/c11-9-8-4-2-1-3-7(8)5-6-10(9)12/h1-6,12H
InChIKey
FPDYOSFKYCMRME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.39
TPSA
42.23

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1
Consensus LogP
1.11
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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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