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CAS 15990-43-9 N-Benzylniacin molecular structure lightbox
CAS RN: 15990-43-9

N-Benzylniacin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 500g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS15990-43-9
  • Purity/Analytical Methods: >99.0%
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15990-43-9 / 1-benzylpyridin-1-ium-3-carboxylate

Standard CAS: 15990-43-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15990-43-9
Multi CAS
No
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)[O-]
InChI
InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey
AVWFAACIXBQMBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.51
TPSA
44.01

LogP / Solubility

WLOGP
0.39
MLOGP
0.34
XLogP3
2.8
Consensus LogP
1.18
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75

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
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 5 of 5 companies. For more detailed information, please visit ECHA C&L website.

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