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CAS 554407-47-5 Methyl 4-(Nicotinamidomethyl)benzoate molecular structure lightbox
CAS RN: 554407-47-5

Methyl 4-(Nicotinamidomethyl)benzoate

  • Product code: SSC-163350
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 554407-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 2 In Stock Beijing Inquiry

554407-47-5 / methyl 4-[(pyridine-3-carbonylamino)methyl]benzoate

Standard CAS: 554407-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
554407-47-5
Multi CAS
No
Molecular Formula
C15H14N2O3
Molecular Weight
270.280000
Exact Mass
270.100442
InChI
InChI=1S/C15H14N2O3/c1-20-15(19)12-6-4-11(5-7-12)9-17-14(18)13-3-2-8-16-10-13/h2-8,10H,9H2,1H3,(H,17,18)
InChIKey
OQTNVKCWFAMPFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.19
TPSA
68.29

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.5
Consensus LogP
1.63
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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