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

• ChemBase ID: 33121
• Molecular Formular: C11H16Cl2N4O2
• Molecular Mass: 307.17634
• Monoisotopic Mass: 306.06503113
• SMILES: n1c(N2CC(OCC2)CN)oc2c1nccc2.Cl.Cl
• Canonical SMILES: NCC1OCCN(C1)c1nc2c(o1)cccn2.Cl.Cl
• InChI: InChI=1S/C11H14N4O2.2ClH/c12-6-8-7-15(4-5-16-8)11-14-10-9(17-11)2-1-3-13-10;;/h1-3,8H,4-7,12H2;2*1H
• InChIKey: TYDOUTJUSLEWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696374
• PubChem SID: 160996428
• PubChem CID: 44120496

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.663753
• LogD (pH = 7.4): -1.4184448
• Log P: 0.26377422
• Molar Refractivity: 62.7354 cm^3
• Polarizability: 24.121984 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false