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CAS 33689-28-0 1,2-Cyclobutanedione molecular structure lightbox
CAS RN: 33689-28-0

1,2-Cyclobutanedione

  • Product code: SSC-139840
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 33689-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Shenzhen Inquiry

33689-28-0 / cyclobutane-1,2-dione

Standard CAS: 33689-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33689-28-0
Multi CAS
No
Molecular Formula
C4H4O2
Molecular Weight
84.070000
Exact Mass
84.021129
InChI
InChI=1S/C4H4O2/c5-3-1-2-4(3)6/h1-2H2
InChIKey
QDMRCCGQLCIMLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
19.25
TPSA
34.14

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.09
XLogP3
-0.8
Consensus LogP
-0.32
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.14
Class (SILICOS-IT)
Very 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)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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