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CAS 1102-19-8 1,1′-DIBENZYL-4,4′-BIPYRIDINIUM DICHLORIDE molecular structure lightbox
CAS RN: 1102-19-8

1,1′-DIBENZYL-4,4′-BIPYRIDINIUM DICHLORIDE

  • Product code: SSC-011396
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1102-19-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1102-19-8 / 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium dichloride

1,1'-Dibenzyl-4,4'-bipyridinium dichloride | Benzylviologen chloride | N,N'-Dibenzyl-gamma,gamma'-dipyridylium dichloride

Standard CAS: 1102-19-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1102-19-8
Multi CAS
Yes
Molecular Formula
C24H22Cl2N2
Molecular Weight
409.300000
Exact Mass
408.116004
SMILES
C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4.[Cl-].[Cl-]
InChI
InChI=1S/C24H22N2.2ClH/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKey
NLOIIDFMYPFJKP-UHFFFAOYSA-L
Synonyms
1,1'-Dibenzyl-4,4'-bipyridinium dichloride Benzylviologen chloride N,N'-Dibenzyl-gamma,gamma'-dipyridylium dichloride EINECS 214-158-5 4,4'-Bipyridinium, 1,1'-bis(phenylmethyl)-, dichloride

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
103.36
TPSA
7.76

LogP / Solubility

WLOGP
-1.97
MLOGP
-1.71
XLogP3
-1.97
Consensus LogP
-1.88
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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