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CAS 100517-41-7 quinoline-8-carbonyl chloride molecular structure lightbox
CAS RN: 100517-41-7

quinoline-8-carbonyl chloride

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Batchno.20260423 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS100517-41-7
  • Purity/Analytical Methods: >99.0%
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100517-41-7 / quinoline-8-carbonyl chloride

quinoline-8-carbonyl chloride | DTXSID90563371 | RefChem:378701

Standard CAS: 100517-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100517-41-7
Multi CAS
No
Molecular Formula
C10H6ClNO
Molecular Weight
191.610000
Exact Mass
191.013792
SMILES
C1=CC2=C(C(=C1)C(=O)Cl)N=CC=C2
InChI
InChI=1S/C10H6ClNO/c11-10(13)8-5-1-3-7-4-2-6-12-9(7)8/h1-6H
InChIKey
JLZCPFISUMNHDT-UHFFFAOYSA-N
Synonyms
quinoline-8-carbonyl chloride DTXSID90563371 RefChem:378701 DTXCID50514147 SCHEMBL1164312

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.93
TPSA
29.96

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.03

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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