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CAS 35044-57-6 Ethyl 2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylate molecular structure lightbox
CAS RN: 35044-57-6

Ethyl 2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylate

  • Product code: SSC-141738
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 35044-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

35044-57-6 / ethyl 2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylate

Standard CAS: 35044-57-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35044-57-6
Multi CAS
Yes
Molecular Formula
C12H18O2
Molecular Weight
194.270000
Exact Mass
194.130680
InChI
InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-8,10H,5H2,1-4H3
InChIKey
ZANQMOGWQBCGBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.8
TPSA
26.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
2.9
Consensus LogP
2.66
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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