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CAS 887973-42-4 5-(3,4-DIMETHOXYPHENYL)NICOTINIC ACID molecular structure lightbox
CAS RN: 887973-42-4

5-(3,4-DIMETHOXYPHENYL)NICOTINIC ACID

  • Product code: SSC-200477
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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 887973-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 5 In Stock Beijing Inquiry

887973-42-4 / 5-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid

Standard CAS: 887973-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887973-42-4
Multi CAS
No
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
InChI
InChI=1S/C14H13NO4/c1-18-12-4-3-9(6-13(12)19-2)10-5-11(14(16)17)8-15-7-10/h3-8H,1-2H3,(H,16,17)
InChIKey
MKKNTDWMTBRGCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.74
TPSA
68.65

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
1.9
Consensus LogP
2.18
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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