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CAS 16529-56-9 2-Methyl-3-butenenitrile molecular structure lightbox
CAS RN: 16529-56-9

2-Methyl-3-butenenitrile

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Batchno.20251214 100ml In stock Shanghai Inquiry
Batchno.20250223 25ml In stock Shanghai, Shandong Inquiry
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  • Product code: ICTM0840
  • Purity/Analytical Methods: >75.0%(GC)
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16529-56-9 / 2-methylbut-3-enenitrile

Standard CAS: 16529-56-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16529-56-9
Multi CAS
No
Molecular Formula
C5H7N
Molecular Weight
81.120000
Exact Mass
81.057849
SMILES
CC(C=C)C#N
InChI
InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3
InChIKey
WBAXCOMEMKANRN-UHFFFAOYSA-N

Physical Properties

Density
0.813 at 69.1 °F (NTP, 1992) - Less dense than water; will float
Physical Description
2-methyl-3-butenenitrile 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 freezer. 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
24.97
TPSA
23.79

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-2.27

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
2

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H225 (95.5%): Highly Flammable liquid and vapor [Danger Flammable liquids] H301 (11.4%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (11.4%): Toxic in contact with skin [Danger Acute toxicity, dermal] H332 (88.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P317, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501

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