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CAS 103361-09-7 FLUMIOXAZIN molecular structure lightbox
CAS RN: 103361-09-7

FLUMIOXAZIN

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  • Product code: starshine_CAS103361-09-7
  • Purity/Analytical Methods: >99.0%
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103361-09-7 / 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

Flumioxazin | Sumisoya | S-53482

Standard CAS: 103361-09-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
103361-09-7
Multi CAS
Yes
Molecular Formula
C19H15FN2O4
Molecular Weight
354.300000
Exact Mass
354.101585
SMILES
C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F
InChI
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
InChIKey
FOUWCSDKDDHKQP-UHFFFAOYSA-N
Synonyms
Flumioxazin Sumisoya S-53482 VALOR S 53482

Physical Properties

Melting Point
201-204 °C 201 - 204 °C
Density
1.5136 g/ml @ 20 °C
Physical Description
Solid
Appearance
Light tan powdered solid Yellow-brown powder Yellow brown solid (technical); Light brown solid (end-use)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.07
TPSA
66.92

LogP / Solubility

WLOGP
1.93
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

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
3

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning Danger
GHS Hazard Statements
H361d: Suspected of damaging the unborn child [Warning Reproductive toxicity] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H360 (35.6%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361d (64.4%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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