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

• ChemBase ID: 262430
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c12c(onc2CC)ncc(c1)C(=O)O
• Canonical SMILES: CCc1noc2c1cc(cn2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c1-2-7-6-3-5(9(12)13)4-10-8(6)14-11-7/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: VACTYXKPZCKNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-ethylpyrido[3,2-d][1,2]oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD18838643
• PubChem SID: 164318340
• PubChem CID: 53534261

CALCULATED PROPERTIES

• Acid pKa: 3.6916356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81106186
• LogD (pH = 7.4): -2.3129258
• Log P: 0.99594766
• Molar Refractivity: 48.098 cm^3
• Polarizability: 18.27796 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%