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CAS 77119-53-0 2-Chloro-6-fluoroquinoline molecular structure lightbox
CAS RN: 77119-53-0

2-Chloro-6-fluoroquinoline

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Batchno.20251229 250mg / 1g / 5g / 10g Out of stock 5-7 business days Inquiry
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77119-53-0 / 2-chloro-6-fluoroquinoline

2-chloro-6-fluoroquinoline | DTXSID50567673 | RefChem:259104

Standard CAS: 77119-53-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
77119-53-0
Multi CAS
No
Molecular Formula
C9H5CLFN
Molecular Weight
181.590000
Exact Mass
181.009455
SMILES
C1=CC2=C(C=CC(=N2)Cl)C=C1F
InChI
InChI=1S/C9H5ClFN/c10-9-4-1-6-5-7(11)2-3-8(6)12-9/h1-5H
InChIKey
USAYWGMYCNWTGO-UHFFFAOYSA-N
Synonyms
2-chloro-6-fluoroquinoline DTXSID50567673 RefChem:259104 DTXCID90518447 800-801-2

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
46.71
TPSA
12.89

LogP / Solubility

WLOGP
3.03
MLOGP
2.66
XLogP3
2.8
Consensus LogP
2.83
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-1.68

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

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 (click each P-code to see the statement)

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