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CAS 101774-33-8 3-CHLORO-4-HYDROXYISOQUINOLINE molecular structure lightbox
CAS RN: 101774-33-8

3-CHLORO-4-HYDROXYISOQUINOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101774-33-8
  • Purity/Analytical Methods: >99.0%
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101774-33-8 / 3-chloroisoquinolin-4-ol

3-CHLOROISOQUINOLIN-4-OL | DTXSID30697447 | RefChem:278606

Standard CAS: 101774-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101774-33-8
Multi CAS
No
Molecular Formula
C9H6ClNO
Molecular Weight
179.600000
Exact Mass
179.013792
SMILES
C1=CC=C2C(=C1)C=NC(=C2O)Cl
InChI
InChI=1S/C9H6ClNO/c10-9-8(12)7-4-2-1-3-6(7)5-11-9/h1-5,12H
InChIKey
HLMAYSDUIAOBQE-UHFFFAOYSA-N
Synonyms
3-CHLOROISOQUINOLIN-4-OL DTXSID30697447 RefChem:278606 DTXCID30648196 3-chloro-4-hydroxyisoquinoline

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.42
TPSA
33.12

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-1.97

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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