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CAS 149676-40-4 1-ETHYL-6-FLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-QUINOLINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 149676-40-4

1-ETHYL-6-FLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-QUINOLINE-3-CARBOXYLIC ACID

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 100g In stock Shandong Inquiry
Batchno.20260122 1g In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
Batchno.20250807 25g In stock Shandong, Hebei Inquiry
Batchno.20260501 5g In stock Shanghai, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS149676-40-4
  • Purity/Analytical Methods: >99.0%
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149676-40-4 / 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;dihydrate

Standard CAS: 149676-40-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149676-40-4
Multi CAS
No
Molecular Formula
C18H28FN3O8S
Molecular Weight
465.500000
Exact Mass
465.158114
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.CS(=O)(=O)O.O.O
InChI
InChI=1S/C17H20FN3O3.CH4O3S.2H2O/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4;;/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4);2*1H2
InChIKey
LEULAXMUNMRLPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
115.21
TPSA
183.15

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.44
XLogP3
-0.53
Consensus LogP
-0.5
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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