3-methyl-6-(pyridin-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264446
• Molecular Formular: C13H9N3O3
• Molecular Mass: 255.22886
• Monoisotopic Mass: 255.06439116
• SMILES: c12c(c(cc(n1)c1ccncc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1ccncc1
• InChI: InChI=1S/C13H9N3O3/c1-7-11-9(13(17)18)6-10(15-12(11)19-16-7)8-2-4-14-5-3-8/h2-6H,1H3,(H,17,18)
• InChIKey: DFDSVJANCOJWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(pyridin-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-6-(pyridin-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-methyl-6-(pyridin-4-yl)pyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09739881
• PubChem SID: 164320356
• PubChem CID: 16793070

CALCULATED PROPERTIES

• Acid pKa: 3.312736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82387227
• LogD (pH = 7.4): -2.2413533
• Log P: 0.2701311
• Molar Refractivity: 66.0784 cm^3
• Polarizability: 26.429678 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%