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CAS 1061650-21-2 7-fluoro-6-Quinolinecarboxylic acid molecular structure lightbox
CAS RN: 1061650-21-2

7-fluoro-6-Quinolinecarboxylic acid

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  • Product code: starshine_CAS1061650-21-2
  • Purity/Analytical Methods: >99.0%
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1061650-21-2 / 7-fluoroquinoline-6-carboxylic acid

7-fluoroquinoline-6-carboxylic acid | RefChem:546500 | 820-283-1

Standard CAS: 1061650-21-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1061650-21-2
Multi CAS
No
Molecular Formula
C10H6FNO2
Molecular Weight
191.160000
Exact Mass
191.038257
SMILES
C1=CC2=CC(=C(C=C2N=C1)F)C(=O)O
InChI
InChI=1S/C10H6FNO2/c11-8-5-9-6(2-1-3-12-9)4-7(8)10(13)14/h1-5H,(H,13,14)
InChIKey
BWHNCINXJHQIAH-UHFFFAOYSA-N
Synonyms
7-fluoroquinoline-6-carboxylic acid RefChem:546500 820-283-1 MFCD18072496 SCHEMBL25301207

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.66
TPSA
50.19

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.8
Consensus LogP
1.9
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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