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CAS 1065093-51-7 4-chloro-7-fluoro-8-methylquinoline molecular structure lightbox
CAS RN: 1065093-51-7

4-chloro-7-fluoro-8-methylquinoline

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  • Product code: starshine_CAS1065093-51-7
  • Purity/Analytical Methods: >99.0%
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1065093-51-7 / 4-chloro-7-fluoro-8-methylquinoline

4-chloro-7-fluoro-8-methylquinoline | RefChem:521679 | 864-359-2

Standard CAS: 1065093-51-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1065093-51-7
Multi CAS
No
Molecular Formula
C10H7ClFN
Molecular Weight
195.620000
Exact Mass
195.025105
SMILES
CC1=C(C=CC2=C(C=CN=C12)Cl)F
InChI
InChI=1S/C10H7ClFN/c1-6-9(12)3-2-7-8(11)4-5-13-10(6)7/h2-5H,1H3
InChIKey
UEBSVPPIWTWSHI-UHFFFAOYSA-N
Synonyms
4-chloro-7-fluoro-8-methylquinoline RefChem:521679 864-359-2 4-chloro-7-fluoro-8-methyl-quinoline AKOS010900667

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
51.45
TPSA
12.89

LogP / Solubility

WLOGP
3.34
MLOGP
2.93
XLogP3
3.3
Consensus LogP
3.19
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-1.54

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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