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CAS 119915-47-8 1-CYCLOPROPYL-6,7-DIFLUORO-5-METHYL-4-OXO-3-QUINOLINE CARBOXYLIC ACID molecular structure lightbox
CAS RN: 119915-47-8

1-CYCLOPROPYL-6,7-DIFLUORO-5-METHYL-4-OXO-3-QUINOLINE CARBOXYLIC ACID

  • Product code: SSC-020703
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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 119915-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

119915-47-8 / 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,7-difluoro-5-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxo-3-quinoline carboxylic acid | 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

Standard CAS: 119915-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119915-47-8
Multi CAS
No
Molecular Formula
C14H11F2NO3
Molecular Weight
279.240000
Exact Mass
279.070700
SMILES
CC1=C2C(=CC(=C1F)F)N(C=C(C2=O)C(=O)O)C3CC3
InChI
InChI=1S/C14H11F2NO3/c1-6-11-10(4-9(15)12(6)16)17(7-2-3-7)5-8(13(11)18)14(19)20/h4-5,7H,2-3H2,1H3,(H,19,20)
InChIKey
MXSIBAIBBZICDJ-UHFFFAOYSA-N
Synonyms
1-cyclopropyl-6,7-difluoro-5-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxo-3-quinoline carboxylic acid 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid 1-cyclopropyl-6,7-difluoro-1,4-dihydro-5-methyl-4-oxo-3-quinolinecarboxylic acid MXSIBAIBBZICDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.09
TPSA
59.3

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
3.1
Consensus LogP
2.68
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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