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CAS 13076-43-2 Pyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, bromide molecular structure lightbox
CAS RN: 13076-43-2

Pyridinium, 3-(aminocarbonyl)-1-(phenylmethyl)-, bromide

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260315 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260612 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-037327
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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: 1g
  • Available purity: ≥95%
  • 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 13076-43-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13076-43-2 / 1-benzylpyridin-1-ium-3-carboxamide bromide

Standard CAS: 13076-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13076-43-2
Multi CAS
No
Molecular Formula
C13H13BrN2O
Molecular Weight
293.160000
Exact Mass
292.021130
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N.[Br-]
InChI
InChI=1S/C13H12N2O.BrH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H
InChIKey
JVLSWCJLFBOMJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.7
TPSA
46.97

LogP / Solubility

WLOGP
-1.87
MLOGP
-1.64
XLogP3
-1.87
Consensus LogP
-1.79
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
Class (SILICOS-IT)
Very 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)
-5.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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