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CAS 26002-80-2 Phenothrin molecular structure lightbox
CAS RN: 26002-80-2

Phenothrin

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Batchno.20260206 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26002-80-2
  • Purity/Analytical Methods: >99.0%
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26002-80-2 / (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Standard CAS: 26002-80-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26002-80-2
Multi CAS
No
Molecular Formula
C23H26O3
Molecular Weight
350.400000
Exact Mass
350.188195
SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
InChI
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
InChIKey
SBNFWQZLDJGRLK-UHFFFAOYSA-N

Physical Properties

Boiling Point
>290 °C
Density
1.06 at 20 °C Relative density (water = 1): 1.06
Physical Description
Phenothrin is a pale yellow to yellow-brown liquid. Non corrosive. Used as an insecticide. Pale-yellow to yellow-brown liquid; [CAMEO] PALE YELLOW-TO-YELLOW-BROWN LIQUID.
Appearance
Colorless liquid Pale yellow to yellow-brown clear liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
102.95
TPSA
35.53

LogP / Solubility

WLOGP
5.76
MLOGP
5.09
XLogP3
6.2
Consensus LogP
5.68
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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