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CAS 20249-16-5 3-OXO-CYCLOBUTANECARBONITRILE molecular structure lightbox
CAS RN: 20249-16-5

3-OXO-CYCLOBUTANECARBONITRILE

  • Product code: SSC-095371
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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, 5g, 10g, 25g
  • Available purity: >97%
  • 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 20249-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

20249-16-5 / 3-oxocyclobutane-1-carbonitrile

Standard CAS: 20249-16-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20249-16-5
Multi CAS
No
Molecular Formula
C5H5NO
Molecular Weight
95.100000
Exact Mass
95.037114
SMILES
C1C(CC1=O)C#N
InChI
InChI=1S/C5H5NO/c6-3-4-1-5(7)2-4/h4H,1-2H2
InChIKey
MSAGLWTVMUDVDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
23.34
TPSA
40.86

LogP / Solubility

WLOGP
0.49
MLOGP
0.42
XLogP3
-0.6
Consensus LogP
0.1
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
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)
-2.95

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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