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CAS 1451254-94-6 Pyridinium, 4-carboxy-1-[(4-carboxyphenyl)methyl]-, bromide (1:1) molecular structure lightbox
CAS RN: 1451254-94-6

Pyridinium, 4-carboxy-1-[(4-carboxyphenyl)methyl]-, bromide (1:1)

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Batchno.20250727 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1451254-94-6
  • Purity/Analytical Methods: >99.0%
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1451254-94-6 / 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-carboxylic acid bromide

Standard CAS: 1451254-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451254-94-6
Multi CAS
No
Molecular Formula
C14H12BrNO4
Molecular Weight
338.150000
Exact Mass
336.994970
SMILES
C1=CC(=CC=C1C[N+]2=CC=C(C=C2)C(=O)O)C(=O)O.[Br-]
InChI
InChI=1S/C14H11NO4.BrH/c16-13(17)11-3-1-10(2-4-11)9-15-7-5-12(6-8-15)14(18)19;/h1-8H,9H2,(H-,16,17,18,19);1H
InChIKey
URSICNRWBFQXIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.1
TPSA
78.48

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.37
XLogP3
-1.58
Consensus LogP
-1.51
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-5.9

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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