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CAS 121-21-1 PYRETHRIN 1 molecular structure lightbox
CAS RN: 121-21-1

PYRETHRIN 1

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Batchno.20250803 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121-21-1
  • Purity/Analytical Methods: >99.0%
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121-21-1 / cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Pyrethrin 1 | Pyrethrine 1 | SCHEMBL7563742

Standard CAS: 121-21-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
121-21-1
Multi CAS
Yes
Molecular Formula
C21H28O3
Molecular Weight
328.400000
Exact Mass
328.203845
SMILES
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C
InChI
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1
InChIKey
ROVGZAWFACYCSP-VUMXUWRFSA-N
Synonyms
Pyrethrin 1 Pyrethrine 1 SCHEMBL7563742 DTXSID90859226 AAA12121

Physical Properties

Boiling Point
BP: 170 °C at 0.1 mm Hg, decomposes BP: 146-150 °C at 0.0005 mm Hg
Density
1.5192 g/cu cm at 18 °C
Appearance
Viscous liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
96.35
TPSA
43.37

LogP / Solubility

WLOGP
4.56
MLOGP
4.03
XLogP3
5.4
Consensus LogP
4.66
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
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
No
Log Kp (skin permeation)
-1.49

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

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