1-(4-phenoxyphenyl)guanidine

• ChemBase ID: 117550
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=N)(Nc1ccc(Oc2ccccc2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H13N3O/c14-13(15)16-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,(H4,14,15,16)
• InChIKey: VXVZHNGTRYMNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)guanidine
• IUPAC Traditional name: 1-(4-phenoxyphenyl)guanidine
• Synonyms: N-(4-phenoxyphenyl)guanidine

Database IDs

• CAS Number: 105901-53-9
• MDL Number: MFCD16653190
• PubChem SID: 162089998
• PubChem CID: 36304831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.047543257
• LogD (pH = 7.4): 0.6175666
• Log P: 2.447526
• Molar Refractivity: 78.4326 cm^3
• Polarizability: 25.496357 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.953

Product Information

• Purity: 95+%