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CAS 100491-29-0 Ethyl 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate molecular structure lightbox
CAS RN: 100491-29-0

Ethyl 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 5g Out of stock 5-7 business days Inquiry
  • Product code: ICTE1180
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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100491-29-0 / ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

EC 422-360-1 | ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate | RefChem:596007

Standard CAS: 100491-29-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100491-29-0
Multi CAS
Yes
Molecular Formula
C17H10ClF3N2O3
Molecular Weight
382.700000
Exact Mass
382.033204
SMILES
CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3
InChIKey
JLSXYCZRMYCIMY-UHFFFAOYSA-N
Synonyms
EC 422-360-1 ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate RefChem:596007 422-360-1 ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
88.18
TPSA
61.19

LogP / Solubility

WLOGP
3.63
MLOGP
3.22
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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