1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}piperidine-4-carboxylic acid

• ChemBase ID: 33130
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1c(oc2c1nccc2)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C12H13N3O3/c16-11(17)8-3-6-15(7-4-8)12-14-10-9(18-12)2-1-5-13-10/h1-2,5,8H,3-4,6-7H2,(H,16,17)
• InChIKey: GKYOKNGSKMTPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}piperidine-4-carboxylic acid
• Synonyms: 1-[1,3]Oxazolo[4,5-b]pyridin-2-ylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 936074-71-4
• MDL Number: MFCD09701681
• PubChem SID: 160996437
• PubChem CID: 16767462

CALCULATED PROPERTIES

• Acid pKa: 4.3295546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0956606
• LogD (pH = 7.4): -1.6486839
• Log P: 1.2926021
• Molar Refractivity: 64.4228 cm^3
• Polarizability: 24.296755 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false