CAS RN: 1314900-97-4
1-methylazetidine-3-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250514 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1314900-97-4
- Purity/Analytical Methods: >99.0%
1314900-97-4 / 1-methylazetidine-3-carbonitrile
Basic Information
CAS
1314900-97-4
Multi CAS
No
Molecular Formula
C5H8N2
Molecular Weight
96.130000
Exact Mass
96.068748
SMILES
CN1CC(C1)C#N
InChI
InChI=1S/C5H8N2/c1-7-3-5(2-6)4-7/h5H,3-4H2,1H3
InChIKey
QGDFRNUIIUDBGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
26.6
TPSA
27.03
LogP / Solubility
WLOGP
0.07
MLOGP
0.05
XLogP3
-0.2
Consensus LogP
-0.03
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
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)
-3.26
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)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501
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