1-carbamimidamido-N-phenylmethanimidamide

• ChemBase ID: 111019
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: NC(=N)NC(=N)Nc1ccccc1
• Canonical SMILES: N=C(Nc1ccccc1)NC(=N)N
• InChI: InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
• InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-phenylmethanimidamide
• IUPAC Traditional name: 1-carbamimidamido-N-phenylmethanimidamide; phenyl biguanide
• Synonyms: N -Phenylimidodicarbonimidic diamide; Biguanide; Phenylbiguanide; PHENYL BIGUANIDE

Database IDs

• CAS Number: 102-02-3
• EC Number: 202-998-5
• PubChem SID: 162103040
• PubChem CID: 4780

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.0323963
• LogD (pH = 7.4): -2.8843133
• Log P: 0.72606313
• Molar Refractivity: 72.9064 cm^3
• Polarizability: 18.874489 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DU2450000

Pharmacology Properties

• Mechanism of Action: Serotoninergic

Product Information

• Application(s): Psychostimulant; Tranquilizer

DETAILS

MP Biomedicals - 05217436

MP Biomedicals Rare Chemical collection

REFERENCES

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1470B, (nmr)
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 414C, (ir)
• Inorg. Synth., 1963, 7, 56; 58, (synth)
• Takimoto, M., Nippon Kagaku Zasshi, 1964, 85, 168, (ir)
• Nandi, S.D., Tetrahedron, 1972, 28, 845, (uv)
• Ernst, S.R. et al., Acta Cryst. B, 1977, 33, 235, (cryst struct)
• Martin, A. et al., Acta Cryst. C, 1996, 52, 966; 1048, (cryst struct, salts)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PEO000