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CAS 118040-25-8 5-Pyridin-4-yl-1,3-oxazole-4-carboxylic acid molecular structure lightbox
CAS RN: 118040-25-8

5-Pyridin-4-yl-1,3-oxazole-4-carboxylic acid

  • Product code: SSC-017891
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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 118040-25-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

118040-25-8 / 5-pyridin-4-yl-1,3-oxazole-4-carboxylic acid

5-Pyridin-4-yl-1,3-oxazole-4-carboxylic acid | 5-(Pyridin-4-yl)oxazole-4-carboxylic acid | MFCD07376150

Standard CAS: 118040-25-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118040-25-8
Multi CAS
No
Molecular Formula
C9H6N2O3
Molecular Weight
190.160000
Exact Mass
190.037842
SMILES
C1=CN=CC=C1C2=C(N=CO2)C(=O)O
InChI
InChI=1S/C9H6N2O3/c12-9(13)7-8(14-5-11-7)6-1-3-10-4-2-6/h1-5H,(H,12,13)
InChIKey
RSIXBZMVZGQXAH-UHFFFAOYSA-N
Synonyms
5-Pyridin-4-yl-1,3-oxazole-4-carboxylic acid 5-(Pyridin-4-yl)oxazole-4-carboxylic acid MFCD07376150 5-(4-pyridyl)oxazole-4-carboxylic acid 5-(pyridin-4-yl)-1,3-oxazole-4-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.69
TPSA
76.22

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
0.8
Consensus LogP
1.16
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.86

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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