2-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}morpholin-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 33152
• Molecular Formular: C12H18Cl2N4O2
• Molecular Mass: 321.20292
• Monoisotopic Mass: 320.0806812
• SMILES: n1c(N2CC(OCC2)CCN)oc2c1nccc2.Cl.Cl
• Canonical SMILES: NCCC1OCCN(C1)c1nc2c(o1)cccn2.Cl.Cl
• InChI: InChI=1S/C12H16N4O2.2ClH/c13-4-3-9-8-16(6-7-17-9)12-15-11-10(18-12)2-1-5-14-11;;/h1-2,5,9H,3-4,6-8,13H2;2*1H
• InChIKey: LGXWEHXTELIHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}morpholin-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}morpholin-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(4-[1,3]Oxazolo[4,5-b]pyridin-2-ylmorpholin-2-yl)ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD11696388
• PubChem SID: 160996459
• PubChem CID: 44120499

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.698479
• LogD (pH = 7.4): -2.2299573
• Log P: 0.32373396
• Molar Refractivity: 67.6008 cm^3
• Polarizability: 25.957335 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false