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CAS 1004-98-4 2,5-Diazabicyclo[2.2.2]octane-3,6-dione molecular structure lightbox
CAS RN: 1004-98-4

2,5-Diazabicyclo[2.2.2]octane-3,6-dione

  • Product code: SSC-000977
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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: 0.25g, 0.1g, 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 1004-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

1004-98-4 / 2,5-diazabicyclo[2.2.2]octane-3,6-dione

2,5-diazabicyclo[2.2.2]octane-3,6-dione | MFCD18086974 | SCHEMBL4574517

Standard CAS: 1004-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1004-98-4
Multi CAS
Yes
Molecular Formula
C6H8N2O2
Molecular Weight
140.140000
Exact Mass
140.058578
SMILES
C1CC2C(=O)NC1C(=O)N2
InChI
InChI=1S/C6H8N2O2/c9-5-3-1-2-4(8-5)6(10)7-3/h3-4H,1-2H2,(H,7,10)(H,8,9)
InChIKey
PPSCFPAFAMAAHE-UHFFFAOYSA-N
Synonyms
2,5-diazabicyclo[2.2.2]octane-3,6-dione MFCD18086974 SCHEMBL4574517 DTXSID60511521 PPSCFPAFAMAAHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.1
TPSA
58.2

LogP / Solubility

WLOGP
-1.24
MLOGP
-1.1
XLogP3
-0.8
Consensus LogP
-1.05
Log S (ESOL)
0.07
Class (ESOL)
Highly soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.46
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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