CAS RN: 1420800-16-3
3-Oxetanecarbonitrile
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock1 grade group
- Product code: SSC-052768
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: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1420800-16-3 / oxetane-3-carbonitrile
Basic Information
CAS
1420800-16-3
Multi CAS
No
Molecular Formula
C4H5NO
Molecular Weight
83.090000
Exact Mass
83.037114
SMILES
C1C(CO1)C#N
InChI
InChI=1S/C4H5NO/c5-1-4-2-6-3-4/h4H,2-3H2
InChIKey
PXDVPPINZKNVNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
19.92
TPSA
33.02
LogP / Solubility
WLOGP
0.16
MLOGP
0.12
XLogP3
-0.4
Consensus LogP
-0.04
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.33
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)
-3.12
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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