1-[4-(morpholin-4-yl)phenyl]guanidine

• ChemBase ID: 117395
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: C(=N)(Nc1ccc(N2CCOCC2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H16N4O/c12-11(13)14-9-1-3-10(4-2-9)15-5-7-16-8-6-15/h1-4H,5-8H2,(H4,12,13,14)
• InChIKey: ZVZJREQBRCRGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(morpholin-4-yl)phenyl]guanidine
• Synonyms: 1-[4-(4-Morpholinyl)phenyl]guanidine; N-(4-morpholin-4-ylphenyl)guanidine

Database IDs

• CAS Number: 247234-41-9
• MDL Number: MFCD11986905
• PubChem SID: 162102058
• PubChem CID: 10176830

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5780104
• LogD (pH = 7.4): -1.5230172
• Log P: 0.8367822
• Molar Refractivity: 75.6949 cm^3
• Polarizability: 23.638966 Å^3
• Polar Surface Area: 74.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°Cdec.
• Density: 1.309
• Partition Coefficient: 0.824

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%