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CAS 134098-61-6 Fenpyroximate molecular structure lightbox
CAS RN: 134098-61-6

Fenpyroximate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250705 100mg In stock Inquiry
Batchno.20250628 1g Out of stock Inquiry
  • Product code: ICTF1195
  • Purity/Analytical Methods: >98.0%(HPLC)
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134098-61-6 / tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate

Standard CAS: 134098-61-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
134098-61-6
Multi CAS
No
Molecular Formula
C24H27N3O4
Molecular Weight
421.500000
Exact Mass
421.200156
SMILES
CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C
InChI
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
InChIKey
YYJNOYZRYGDPNH-MFKUBSTISA-N

Physical Properties

Melting Point
101.1 to 102.4 °C
Density
1.25 g/cu cm at 20 °C
Appearance
White crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
118.45
TPSA
74.94

LogP / Solubility

WLOGP
5.03
MLOGP
4.45
XLogP3
4.9
Consensus LogP
4.79
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard Irritant Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H330: Fatal if inhaled [Danger Acute toxicity, inhalation] 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]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, and P501 P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, and P501 P261, P271, P273, P304+P340, P317, P391, and P501 P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P308+P316, P316, P319, P320, P321, P330, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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