3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 263773
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c12c(noc1ncc(c2)C(=O)O)CC(C)(C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(no2)CC(C)(C)C
• InChI: InChI=1S/C12H14N2O3/c1-12(2,3)5-9-8-4-7(11(15)16)6-13-10(8)17-14-9/h4,6H,5H2,1-3H3,(H,15,16)
• InChIKey: QSMKZAPDOQEMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738328
• PubChem SID: 164319683
• PubChem CID: 16791530

CALCULATED PROPERTIES

• Acid pKa: 3.6915147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22047687
• LogD (pH = 7.4): -1.2813307
• Log P: 2.0275826
• Molar Refractivity: 61.7227 cm^3
• Polarizability: 23.76468 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%