CAS RN: 1437-15-6
1,2-Di(2-pyridyl)ethylene
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB1131
- Purity/Analytical Methods: >98.0%(GC)(T)
1437-15-6 / 2-[(E)-2-pyridin-2-ylethenyl]pyridine
Basic Information
CAS
1437-15-6
Multi CAS
No
Molecular Formula
C12H10N2
Molecular Weight
182.220000
Exact Mass
182.084398
SMILES
C1=CC=NC(=C1)/C=C/C2=CC=CC=N2
InChI
InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+
InChIKey
HKEOCEQLCZEBMK-BQYQJAHWSA-N
Physical Properties
Physical Description
Yellow powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.4
TPSA
25.78
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
2.1
Consensus LogP
2.36
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
