CAS RN: 13284-42-9
2-Pentenenitrile
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: ICTP0870
- Purity/Analytical Methods: >90.0%(GC)
13284-42-9 / (E)-pent-2-enenitrile
Basic Information
CAS
13284-42-9
Multi CAS
No
Molecular Formula
C5H7N
Molecular Weight
81.120000
Exact Mass
81.057849
SMILES
CC/C=C/C#N
InChI
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+
InChIKey
ISBHMJZRKAFTGE-ONEGZZNKSA-N
Physical Properties
Boiling Point
234 °F at 760 mmHg (NTP, 1992)
Density
0.82 at 39 °F (NTP, 1992) - Less dense than water; will float
Physical Description
2-pentenenitrile is a clear yellow liquid. (NTP, 1992)
Liquid
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it in an explosion-proof refrigerator. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.04
TPSA
23.79
LogP / Solubility
WLOGP
1.48
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.32
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Acute Toxic
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
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
P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501
