(Z)-N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide

• ChemBase ID: 265168
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=N\O)(/c1cc(CN2CCOCC2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)CN1CCOCC1)\N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-16)11-3-1-2-10(8-11)9-15-4-6-17-7-5-15/h1-3,8,16H,4-7,9H2,(H2,13,14)
• InChIKey: DSKSSIOZPZAOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide
• Synonyms: N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09933459
• PubChem SID: 164321078
• PubChem CID: 24694925

CALCULATED PROPERTIES

• Acid pKa: 9.898397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6064884
• LogD (pH = 7.4): 0.546404
• Log P: 0.6134289
• Molar Refractivity: 66.6974 cm^3
• Polarizability: 25.405107 Å^3
• Polar Surface Area: 71.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%