1-(4-ethoxyphenyl)guanidine

• ChemBase ID: 117547
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=N)(Nc1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C9H13N3O/c1-2-13-8-5-3-7(4-6-8)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)
• InChIKey: GQGXTXAPHRNTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 48138-07-4
• MDL Number: MFCD01925238
• PubChem SID: 162089485
• PubChem CID: 4428003

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2679534
• LogD (pH = 7.4): -1.187461
• Log P: 1.1463755
• Molar Refractivity: 63.4036 cm^3
• Polarizability: 19.524368 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.64

Product Information

• Purity: 95+%