2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 60852
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(nc2c([nH]1)cccc2)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H13N3O/c1-2-4-10-9(3-1)12-11(13-10)14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
• InChIKey: DYERGUDBIQHVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(morpholin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-morpholinyl)-1H-benzimidazole; 2-Morpholin-4-yl-1H-benzimidazole

Database IDs

• CAS Number: 31075-58-8
• MDL Number: MFCD00569559
• PubChem SID: 162026593
• PubChem CID: 284017

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.27207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1857113
• LogD (pH = 7.4): 1.8121597
• Log P: 1.8332974
• Molar Refractivity: 57.9449 cm^3
• Polarizability: 23.109411 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false