(1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 306410
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1c(N2CC(CC2)CN)oc2c1nccc2
• Canonical SMILES: NCC1CCN(C1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C11H14N4O/c12-6-8-3-5-15(7-8)11-14-10-9(16-11)2-1-4-13-10/h1-2,4,8H,3,5-7,12H2
• InChIKey: MEAMSTOPEAYMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}pyrrolidin-3-yl)methanamine
• Synonyms: 1-(1-[1,3]oxazolo[4,5-b]pyridin-2-ylpyrrolidin-3-yl)methanamine

Database IDs

• CAS Number: 1035840-17-5
• MDL Number: MFCD09701630

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.5235102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 7.4): -1.8469535
• Log P: 0.488258
• Molar Refractivity: 61.5409 cm^3
• Polarizability: 23.410172 Å^3
• Polar Surface Area: 68.18 Å^2