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

• ChemBase ID: 258215
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c12c(nc(cc1C(=O)O)C1CC1)onc2CC(C)(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)CC(C)(C)C)C1CC1
• InChI: InChI=1S/C15H18N2O3/c1-15(2,3)7-11-12-9(14(18)19)6-10(8-4-5-8)16-13(12)20-17-11/h6,8H,4-5,7H2,1-3H3,(H,18,19)
• InChIKey: MQZMLRYIWKKXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-3-neopentylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09734929
• PubChem SID: 164314125
• PubChem CID: 16788160

CALCULATED PROPERTIES

• Acid pKa: 3.4853194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9328726
• LogD (pH = 7.4): -0.44099677
• Log P: 2.9387488
• Molar Refractivity: 73.7134 cm^3
• Polarizability: 28.475624 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.69

Product Information

• Purity: 95%