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CAS 117685-48-0 6-FLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID molecular structure lightbox
CAS RN: 117685-48-0

6-FLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID

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  • Product code: starshine_CAS117685-48-0
  • Purity/Analytical Methods: >99.0%
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117685-48-0 / 6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid

1,4-Dihydro-6-fluoro-4-oxoquinoline-3-carboxylic acid | RefChem:416785 | 811-899-1

Standard CAS: 117685-48-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117685-48-0
Multi CAS
Yes
Molecular Formula
C10H6FNO3
Molecular Weight
207.160000
Exact Mass
207.033171
SMILES
C1=CC2=C(C=C1F)C(=O)C(=CN2)C(=O)O
InChI
InChI=1S/C10H6FNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
KCEJQAATYWQMMQ-UHFFFAOYSA-N
Synonyms
1,4-Dihydro-6-fluoro-4-oxoquinoline-3-carboxylic acid RefChem:416785 811-899-1 6-fluoro-4-hydroxyquinoline-3-carboxylic acid 6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.49
TPSA
70.16

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
1.9
Consensus LogP
1.49
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-3.01

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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