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CAS 1092304-95-4 7-(trifluoromethyl)quinoline-2-carboxylic acid molecular structure lightbox
CAS RN: 1092304-95-4

7-(trifluoromethyl)quinoline-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1092304-95-4
  • Purity/Analytical Methods: >99.0%
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1092304-95-4 / 7-(trifluoromethyl)quinoline-2-carboxylic acid

7-(TRIFLUOROMETHYL)QUINOLINE-2-CARBOXYLIC ACID | DTXSID30608119 | RefChem:310225

Standard CAS: 1092304-95-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1092304-95-4
Multi CAS
No
Molecular Formula
C11H6F3NO2
Molecular Weight
241.170000
Exact Mass
241.035063
SMILES
C1=CC(=CC2=C1C=CC(=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-3-1-6-2-4-8(10(16)17)15-9(6)5-7/h1-5H,(H,16,17)
InChIKey
UJSASPCHJPRAQX-UHFFFAOYSA-N
Synonyms
7-(TRIFLUOROMETHYL)QUINOLINE-2-CARBOXYLIC ACID DTXSID30608119 RefChem:310225 DTXCID20558876 890-607-4

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.7
TPSA
50.19

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.9
Consensus LogP
2.82
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-2.1

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] 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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