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

• ChemBase ID: 33157
• Molecular Formular: C11H16Cl2N4O
• Molecular Mass: 291.17694
• Monoisotopic Mass: 290.07011651
• SMILES: n1c(N2CC(CC2)CN)oc2c1nccc2.Cl.Cl
• Canonical SMILES: NCC1CCN(C1)c1nc2c(o1)cccn2.Cl.Cl
• InChI: InChI=1S/C11H14N4O.2ClH/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;2*1H
• InChIKey: HMYFXALELPJLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696389
• PubChem SID: 160996464
• PubChem CID: 44118446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5235102
• 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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false