4-benzyl-N'-hydroxymorpholine-2-carboximidamide

• ChemBase ID: 248983
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C1(/C(=N/O)/N)CN(Cc2ccccc2)CCO1
• Canonical SMILES: O/N=C(/C1OCCN(C1)Cc1ccccc1)\N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-16)11-9-15(6-7-17-11)8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H2,13,14)
• InChIKey: WXNVXEDYZMJYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N'-hydroxymorpholine-2-carboximidamide
• IUPAC Traditional name: 4-benzyl-N'-hydroxymorpholine-2-carboximidamide
• Synonyms: 4-benzyl-N'-hydroxymorpholine-2-carboximidamide

Database IDs

• MDL Number: MFCD09953991
• PubChem SID: 164304893
• PubChem CID: 43818961

CALCULATED PROPERTIES

• Acid pKa: 9.349162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.060374
• LogD (pH = 7.4): 0.41385716
• Log P: 0.64578557
• Molar Refractivity: 65.2711 cm^3
• Polarizability: 25.422005 Å^3
• Polar Surface Area: 71.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%