3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 31745
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c12c(onc2C)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C9H8N2O3/c1-4-3-6(9(12)13)7-5(2)11-14-8(7)10-4/h3H,1-2H3,(H,12,13)
• InChIKey: FSGQUBXBQDIYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3,6-Dimethyl-isoxazolo[5,4-b]pyridine-4-carboxylic acid; 3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 900136-98-3
• MDL Number: MFCD08166692
• PubChem SID: 160995052
• PubChem CID: 16227229

CALCULATED PROPERTIES

• Acid pKa: 3.488057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5765259
• LogD (pH = 7.4): -2.9521823
• Log P: 0.42678198
• Molar Refractivity: 48.0626 cm^3
• Polarizability: 18.20886 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%