CAS RN: 1083224-10-5
5-Pyridin-3-yl-1,3-oxazole-4-carboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1083224-10-5
- Purity/Analytical Methods: >99.0%
1083224-10-5 / 5-pyridin-3-yl-1,3-oxazole-4-carboxylic acid
5-(Pyridin-3-yl)oxazole-4-carboxylic acid | 5-Pyridin-3-yl-1,3-oxazole-4-carboxylic acid | MFCD07376151
Basic Information
CAS
1083224-10-5
Multi CAS
No
Molecular Formula
C9H6N2O3
Molecular Weight
190.160000
Exact Mass
190.037842
SMILES
C1=CC(=CN=C1)C2=C(N=CO2)C(=O)O
InChI
InChI=1S/C9H6N2O3/c12-9(13)7-8(14-5-11-7)6-2-1-3-10-4-6/h1-5H,(H,12,13)
InChIKey
PKMQJMXWFIAFBO-UHFFFAOYSA-N
Synonyms
5-(Pyridin-3-yl)oxazole-4-carboxylic acid
5-Pyridin-3-yl-1,3-oxazole-4-carboxylic acid
MFCD07376151
5-(pyridin-3-yl)-1,3-oxazole-4-carboxylic acid
ITB22410
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
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