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CAS 12002-53-8 TRIMEDLURE molecular structure lightbox
CAS RN: 12002-53-8

TRIMEDLURE

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  • Product code: starshine_CAS12002-53-8
  • Purity/Analytical Methods: >99.0%
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12002-53-8 / tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate

Trimedlure | Capilure | Pherocon MFF

Standard CAS: 12002-53-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12002-53-8
Multi CAS
Yes
Molecular Formula
C12H21ClO2
Molecular Weight
232.740000
Exact Mass
232.123008
SMILES
CC1CC(CCC1C(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
InChIKey
APMORJJNVZMVQK-UHFFFAOYSA-N
Synonyms
Trimedlure Capilure Pherocon MFF EINECS 234-416-0 ENT 31560

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.99
TPSA
26.3

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.4
Consensus LogP
3.25
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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