[email protected]
CAS 22659-83-2 3-(2,3,5,6-TETRAMETHYLBENZOYL)ACRYLIC ACID molecular structure lightbox
CAS RN: 22659-83-2

3-(2,3,5,6-TETRAMETHYLBENZOYL)ACRYLIC ACID

  • Product code: SSC-110609
GET A QUOTE
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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 22659-83-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

22659-83-2 / 4-oxo-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

Standard CAS: 22659-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22659-83-2
Multi CAS
No
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
SMILES
CC1=CC(=C(C(=C1C)C(=O)C=CC(=O)O)C)C
InChI
InChI=1S/C14H16O3/c1-8-7-9(2)11(4)14(10(8)3)12(15)5-6-13(16)17/h5-7H,1-4H3,(H,16,17)
InChIKey
ZTKCTDLIYGPZSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.5
TPSA
54.37

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.19

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
1.5

Customers Also Viewed

Get In Touch

Contact Us