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CAS 101774-49-6 5-Chloroquinolin-4(1H)-one molecular structure lightbox
CAS RN: 101774-49-6

5-Chloroquinolin-4(1H)-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101774-49-6
  • Purity/Analytical Methods: >99.0%
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101774-49-6 / 5-chloro-1H-quinolin-4-one

5-Chloroquinolin-4-ol | 5-Chloroquinolin-4(1H)-one | 4-Quinolinol, 5-chloro-

Standard CAS: 101774-49-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101774-49-6
Multi CAS
Yes
Molecular Formula
C9H6ClNO
Molecular Weight
179.600000
Exact Mass
179.013792
SMILES
C1=CC2=C(C(=O)C=CN2)C(=C1)Cl
InChI
InChI=1S/C9H6ClNO/c10-6-2-1-3-7-9(6)8(12)4-5-11-7/h1-5H,(H,11,12)
InChIKey
ZCEBTEWGAPZZPJ-UHFFFAOYSA-N
Synonyms
5-Chloroquinolin-4-ol 5-Chloroquinolin-4(1H)-one 4-Quinolinol, 5-chloro- 5-chloro-1H-quinolin-4-one MFCD16659125

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.58
TPSA
32.86

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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