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CAS 18904-38-6 2-Pyridinecarboxamide, N-(phenylmethyl)- molecular structure lightbox
CAS RN: 18904-38-6

2-Pyridinecarboxamide, N-(phenylmethyl)-

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Batchno.20250724 1g / 5g / 10g Out of stock 1 business days Inquiry
  • Product code: starshine_CAS18904-38-6
  • Purity/Analytical Methods: >99.0%
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18904-38-6 / N-benzylpyridine-2-carboxamide

Standard CAS: 18904-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18904-38-6
Multi CAS
No
Molecular Formula
C13H12N2O
Molecular Weight
212.250000
Exact Mass
212.094963
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC=CC=N2
InChI
InChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKey
NNIFYECULHSHBH-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
H-bond donors
1
Molar refractivity
61.85
TPSA
41.99

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

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

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