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

• ChemBase ID: 283761
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c12c(nc(cc1C(=O)O)C1CC1)onc2C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C1CC1)C1CC1
• InChI: InChI=1S/C13H12N2O3/c16-13(17)8-5-9(6-1-2-6)14-12-10(8)11(15-18-12)7-3-4-7/h5-7H,1-4H2,(H,16,17)
• InChIKey: KRFAJRBTNJNHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dicyclopropyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dicyclopropyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3,6-dicyclopropylpyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08556245
• PubChem SID: 180669292
• PubChem CID: 16782807

CALCULATED PROPERTIES

• Acid pKa: 3.4844851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020284282
• LogD (pH = 7.4): -1.3936086
• Log P: 1.9863744
• Molar Refractivity: 62.861 cm^3
• Polarizability: 24.093925 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%