2-(1H-1,3-benzodiazol-2-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 230987
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H15N3O2/c17-13(16-5-7-18-8-6-16)9-12-14-10-3-1-2-4-11(10)15-12/h1-4H,5-9H2,(H,14,15)
• InChIKey: OHGWFNJMEOYSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(morpholin-4-yl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-morpholin-4-yl-ethanone

Database IDs

• MDL Number: MFCD01241987
• PubChem SID: 164286897
• PubChem CID: 755489

CALCULATED PROPERTIES

• Acid pKa: 11.625202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5305709
• LogD (pH = 7.4): 0.69409746
• Log P: 0.69670624
• Molar Refractivity: 66.4434 cm^3
• Polarizability: 26.860416 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%