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CAS 2282-84-0 Methyl 2,4,6-trimethylbenzoate molecular structure lightbox
CAS RN: 2282-84-0

Methyl 2,4,6-trimethylbenzoate

  • Product code: SSC-111075
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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: 1g
  • 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 2282-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2282-84-0 / methyl 2,4,6-trimethylbenzoate

Standard CAS: 2282-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2282-84-0
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CC1=CC(=C(C(=C1)C)C(=O)OC)C
InChI
InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
InChIKey
PXLABDTXHJPRRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.99
TPSA
26.3

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.9
Consensus LogP
2.47
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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