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CAS 549888-22-4 1-(Pyridin-3-ylmethyl)-1H-imidazole-4-carboxylic acid molecular structure lightbox
CAS RN: 549888-22-4

1-(Pyridin-3-ylmethyl)-1H-imidazole-4-carboxylic acid

  • Product code: SSC-162819
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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 549888-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

549888-22-4 / 1-(pyridin-3-ylmethyl)imidazole-4-carboxylic acid

Standard CAS: 549888-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
549888-22-4
Multi CAS
No
Molecular Formula
C10H9N3O2
Molecular Weight
203.200000
Exact Mass
203.069477
InChI
InChI=1S/C10H9N3O2/c14-10(15)9-6-13(7-12-9)5-8-2-1-3-11-4-8/h1-4,6-7H,5H2,(H,14,15)
InChIKey
KESASECJJYVMFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.53
TPSA
68.01

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
0.4
Consensus LogP
0.77
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately 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)
-3.23

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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