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CAS 103914-44-9 6-FLUORO-2-PHENYL-4-QUINOLINOL molecular structure lightbox
CAS RN: 103914-44-9

6-FLUORO-2-PHENYL-4-QUINOLINOL

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  • Product code: starshine_CAS103914-44-9
  • Purity/Analytical Methods: >99.0%
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103914-44-9 / 6-fluoro-2-phenyl-1H-quinolin-4-one

KUC100229 | DTXSID60429516 | RefChem:350515

Standard CAS: 103914-44-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103914-44-9
Multi CAS
Yes
Molecular Formula
C15H10FNO
Molecular Weight
239.240000
Exact Mass
239.074642
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)C=CC(=C3)F
InChI
InChI=1S/C15H10FNO/c16-11-6-7-13-12(8-11)15(18)9-14(17-13)10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKey
YKZPWHOKZPODTO-UHFFFAOYSA-N
Synonyms
KUC100229 DTXSID60429516 RefChem:350515 DTXCID50380349 6-Fluoro-2-phenyl-4-quinolinol

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.96
TPSA
32.86

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
3.3
Consensus LogP
3.19
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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