CAS RN: 18936-17-9
2-Methylbutyronitrile
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTM0706
- Purity/Analytical Methods: >95.0%(GC)
18936-17-9 / 2-methylbutanenitrile
Basic Information
CAS
18936-17-9
Multi CAS
No
Molecular Formula
C5H9N
Molecular Weight
83.130000
Exact Mass
83.073499
SMILES
CCC(C)C#N
InChI
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
InChIKey
RCEJCSULJQNRQQ-UHFFFAOYSA-N
Physical Properties
Physical Description
Mostly soluble in water (8.89 g/L at 25 deg C); [ChemIDplus]
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.07
TPSA
23.79
LogP / Solubility
WLOGP
1.56
MLOGP
1.36
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Flammable
Acute Toxic
Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (20.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H226 (79.6%): Flammable liquid and vapor [Warning Flammable liquids]
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
H304 (75.9%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
H311 (96.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
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, P331, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501
