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CAS 1135-32-6 1,2-BIS(2-PYRIDYL)ETHYLENE molecular structure lightbox
CAS RN: 1135-32-6

1,2-BIS(2-PYRIDYL)ETHYLENE

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  • Product code: starshine_CAS1135-32-6
  • Purity/Analytical Methods: >99.0%
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1135-32-6 / 4-[(E)-2-pyridin-4-ylethenyl]pyridine

Pyridine, 4,4'-(1,2-ethenediyl)bis- | Pyridine,4,4'-(1,2-ethenediyl)bis- | ChemDiv3_014272

Standard CAS: 1135-32-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1135-32-6
Multi CAS
Yes
Molecular Formula
C12H10N2
Molecular Weight
182.220000
Exact Mass
182.084398
SMILES
C1=CN=CC=C1/C=C/C2=CC=NC=C2
InChI
InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+
InChIKey
MGFJDEHFNMWYBD-OWOJBTEDSA-N
Synonyms
Pyridine, 4,4'-(1,2-ethenediyl)bis- Pyridine,4,4'-(1,2-ethenediyl)bis- ChemDiv3_014272 YSZC498 1,2-Bis(4-pyridinyl)ethene

Physical Properties

Physical Description
Tan crystalline 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 (97.6%): 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

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