1-{5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl}-1,4-diazepane

• ChemBase ID: 33200
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1c(oc2c1nc(cc2)C)N1CCCNCC1
• Canonical SMILES: Cc1ccc2c(n1)nc(o2)N1CCNCCC1
• InChI: InChI=1S/C12H16N4O/c1-9-3-4-10-11(14-9)15-12(17-10)16-7-2-5-13-6-8-16/h3-4,13H,2,5-8H2,1H3
• InChIKey: HLUSEEWUHPAITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl}-1,4-diazepane
• IUPAC Traditional name: 1-{5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl}-1,4-diazepane
• Synonyms: 2-(1,4-diazepan-1-yl)-5-methyl[1,3]oxazolo[4,5-b]pyridine; 2-(1,4-Diazepan-1-yl)-5-methyl[1,3]oxazolo[4,5-b]-pyridine

Database IDs

• CAS Number: 1035840-54-0
• MDL Number: MFCD09701646
• PubChem SID: 160996507
• PubChem CID: 25219112

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.287686
• LogD (pH = 7.4): -1.1417764
• Log P: 0.87489295
• Molar Refractivity: 66.2532 cm^3
• Polarizability: 25.171595 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false