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CAS 103772-14-1 5-Amino-l-Cyclopropyl-6,7, 8-Trifluoro-1,4-Dihydro-4-Oxo-3-Quinolinearboxylic Acid molecular structure lightbox
CAS RN: 103772-14-1

5-Amino-l-Cyclopropyl-6,7, 8-Trifluoro-1,4-Dihydro-4-Oxo-3-Quinolinearboxylic Acid

  • Product code: SSC-005386
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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 103772-14-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

103772-14-1 / 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | DTXSID70552369 | RefChem:300900

Standard CAS: 103772-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103772-14-1
Multi CAS
No
Molecular Formula
C13H9F3N2O3
Molecular Weight
298.220000
Exact Mass
298.056527
SMILES
C1CC1N2C=C(C(=O)C3=C(C(=C(C(=C32)F)F)F)N)C(=O)O
InChI
InChI=1S/C13H9F3N2O3/c14-7-8(15)10(17)6-11(9(7)16)18(4-1-2-4)3-5(12(6)19)13(20)21/h3-4H,1-2,17H2,(H,20,21)
InChIKey
CQPUZLMNORVQPG-UHFFFAOYSA-N
Synonyms
5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid DTXSID70552369 RefChem:300900 DTXCID50503152 5-AMINO-1-CYCLOPROPYL-6,7,8-TRIFLUORO-4-OXOQUINOLINE-3-CARBOXYLIC ACID

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.72
TPSA
85.32

LogP / Solubility

WLOGP
2.03
MLOGP
1.8
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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