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CAS 16529-66-1 3-PENTENENITRILE molecular structure lightbox
CAS RN: 16529-66-1

3-PENTENENITRILE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260609 25ml / 100ml / 250ml / 1L Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS16529-66-1
  • Purity/Analytical Methods: >99.0%
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16529-66-1 / (E)-pent-3-enenitrile

Standard CAS: 16529-66-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16529-66-1
Multi CAS
No
Molecular Formula
C5H7N
Molecular Weight
81.120000
Exact Mass
81.057849
SMILES
C/C=C/CC#N
InChI
InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+
InChIKey
UVKXJAUUKPDDNW-NSCUHMNNSA-N

Physical Properties

Physical Description
Liquid A colorless to amber liquid; [CAMEO]
State
Liquid

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
Consensus LogP
1.25
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] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P316, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501

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