1-[(E)-(phenylmethylidene)amino]guanidine

• ChemBase ID: 266209
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: C(=N)(N/N=C/c1ccccc1)N
• Canonical SMILES: NC(=N)N/N=C/c1ccccc1
• InChI: InChI=1S/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12)/b11-6+
• InChIKey: WNPXUCYRKHVMAD-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-(phenylmethylidene)amino]guanidine
• IUPAC Traditional name: 1-[(E)-(phenylmethylidene)amino]guanidine
• Synonyms: 1-[(phenylmethylidene)amino]guanidine

Database IDs

• MDL Number: MFCD00276316
• PubChem SID: 164322119
• PubChem CID: 9568045

CALCULATED PROPERTIES

• Acid pKa: 19.88188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4081389
• LogD (pH = 7.4): -0.51874495
• Log P: 0.96724296
• Molar Refractivity: 69.4507 cm^3
• Polarizability: 17.723343 Å^3
• Polar Surface Area: 74.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%