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CAS 1072944-53-6 8-(Trifluoromethoxy)quinolin-5-amine molecular structure lightbox
CAS RN: 1072944-53-6

8-(Trifluoromethoxy)quinolin-5-amine

  • Product code: SSC-008766
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1072944-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1072944-53-6 / 8-(trifluoromethoxy)quinolin-5-amine

8-(Trifluoromethoxy)quinolin-5-amine | 5-AMINO-8-TRIFLUOROMETHOXYQUINOLINE | MFCD11504893

Standard CAS: 1072944-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072944-53-6
Multi CAS
No
Molecular Formula
C10H7F3N2O
Molecular Weight
228.170000
Exact Mass
228.051047
SMILES
C1=CC2=C(C=CC(=C2N=C1)OC(F)(F)F)N
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)16-8-4-3-7(14)6-2-1-5-15-9(6)8/h1-5H,14H2
InChIKey
KIXOFTNLLDXSQN-UHFFFAOYSA-N
Synonyms
8-(Trifluoromethoxy)quinolin-5-amine 5-AMINO-8-TRIFLUOROMETHOXYQUINOLINE MFCD11504893 5-Amino-8-(trifluoromethoxy)quinoline SCHEMBL31179075

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.84
TPSA
48.14

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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