1-phenylguanidine

• ChemBase ID: 109605
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: NC(=N)Nc1ccccc1
• Canonical SMILES: NC(=N)Nc1ccccc1
• InChI: InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)
• InChIKey: QRJZGVVKGFIGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylguanidine
• IUPAC Traditional name: guanidine, 1-phenyl-, stearate
• Synonyms: PHENYLGUANIDINE CARBONATE; N-phenylguanidine

Database IDs

• CAS Number: 2002-16-6
• MDL Number: MFCD00092876
• PubChem SID: 162088927
• PubChem CID: 16157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4677593
• LogD (pH = 7.4): -1.4330732
• Log P: 0.9472388
• Molar Refractivity: 52.1918 cm^3
• Polarizability: 15.16664 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.343

Product Information

• Purity: 95+%