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CAS 144791-02-6 2,3-di-tert-butoxy-4-hydroxy-2-cyclobuten-1-one molecular structure lightbox
CAS RN: 144791-02-6

2,3-di-tert-butoxy-4-hydroxy-2-cyclobuten-1-one

  • Product code: SSC-056055
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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: 0.25g, 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 144791-02-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

144791-02-6 / 4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

Standard CAS: 144791-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144791-02-6
Multi CAS
No
Molecular Formula
C12H20O4
Molecular Weight
228.280000
Exact Mass
228.136159
SMILES
CC(C)(C)OC1=C(C(=O)C1O)OC(C)(C)C
InChI
InChI=1S/C12H20O4/c1-11(2,3)15-9-7(13)8(14)10(9)16-12(4,5)6/h7,13H,1-6H3
InChIKey
BLYKNWIJVHOPRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.72
TPSA
55.76

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.5
Consensus LogP
1.61
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

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