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CAS 121-29-9 PYRETHRIN 2 molecular structure lightbox
CAS RN: 121-29-9

PYRETHRIN 2

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  • Product code: starshine_CAS121-29-9
  • Purity/Analytical Methods: >99.0%
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121-29-9 / cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

DTXSID50859227 | 2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylate | RefChem:1063739

Standard CAS: 121-29-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
121-29-9
Multi CAS
Yes
Molecular Formula
C22H28O5
Molecular Weight
372.500000
Exact Mass
372.193674
SMILES
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C
InChI
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
InChIKey
VJFUPGQZSXIULQ-XIGJTORUSA-N
Synonyms
DTXSID50859227 2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylate RefChem:1063739 DTXCID30809684 Pyrethrin

Physical Properties

Boiling Point
BP: 200 °C at 0.1 mm Hg, decomposes
Appearance
Viscous liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
102.69
TPSA
69.67

LogP / Solubility

WLOGP
3.71
MLOGP
3.29
XLogP3
4.4
Consensus LogP
3.8
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

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
4

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H312: Harmful in contact with skin [Warning Acute toxicity, dermal] H332: Harmful if inhaled [Warning 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
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 P261, P264, P264+P265, P270, P271, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501

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