3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 253727
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c12c(onc2C)ncc(c1)C(=O)O
• Canonical SMILES: Cc1noc2c1cc(cn2)C(=O)O
• InChI: InChI=1S/C8H6N2O3/c1-4-6-2-5(8(11)12)3-9-7(6)13-10-4/h2-3H,1H3,(H,11,12)
• InChIKey: NLIRONWJOAZNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-methylisoxazolo[5,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09040738
• PubChem SID: 164309637
• PubChem CID: 16227991

CALCULATED PROPERTIES

• Acid pKa: 3.6918774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5114044
• LogD (pH = 7.4): -3.0133817
• Log P: 0.2954118
• Molar Refractivity: 43.4711 cm^3
• Polarizability: 16.455559 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%