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CAS 72726-63-7 4-HYDROXYMETHYL-NICOTINIC ACID molecular structure lightbox
CAS RN: 72726-63-7

4-HYDROXYMETHYL-NICOTINIC ACID

  • Product code: SSC-182204
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 72726-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

72726-63-7 / 4-(hydroxymethyl)pyridine-3-carboxylic acid

Standard CAS: 72726-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72726-63-7
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
InChI
InChI=1S/C7H7NO3/c9-4-5-1-2-8-3-6(5)7(10)11/h1-3,9H,4H2,(H,10,11)
InChIKey
UNIPOZULSQYNNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
37.12
TPSA
70.42

LogP / Solubility

WLOGP
0.27
MLOGP
0.23
XLogP3
-0.5
Consensus LogP
0.0000
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-3.46

Drug-likeness / Medicinal Chemistry

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

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