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CAS 118431-89-3 3-CYCLOBUTYL-3-OXO-PROPIONITRILE molecular structure lightbox
CAS RN: 118431-89-3

3-CYCLOBUTYL-3-OXO-PROPIONITRILE

  • Product code: SSC-018201
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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: 5g
  • 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 118431-89-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

118431-89-3 / 3-cyclobutyl-3-oxopropanenitrile

3-cyclobutyl-3-oxopropanenitrile | DTXSID50551370 | RefChem:278730

Standard CAS: 118431-89-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118431-89-3
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
C1CC(C1)C(=O)CC#N
InChI
InChI=1S/C7H9NO/c8-5-4-7(9)6-2-1-3-6/h6H,1-4H2
InChIKey
BAJYSJUMDLMTGH-UHFFFAOYSA-N
Synonyms
3-cyclobutyl-3-oxopropanenitrile DTXSID50551370 RefChem:278730 DTXCID40502154 967-362-8

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
32.58
TPSA
40.86

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
0.8
Consensus LogP
1.06
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.57

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)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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