1-carbamimidamido-N-methylmethanimidamide

• ChemBase ID: 173386
• Molecular Formular: C3H9N5
• Molecular Mass: 115.13706
• Monoisotopic Mass: 115.08579531
• SMILES: N(C(=N)NC(=N)N)C
• Canonical SMILES: CNC(=N)NC(=N)N
• InChI: InChI=1S/C3H9N5/c1-7-3(6)8-2(4)5/h1H3,(H6,4,5,6,7,8)
• InChIKey: JLPWQEHTPOFCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-methylmethanimidamide
• IUPAC Traditional name: 1-carbamimidamido-N-methylmethanimidamide
• Synonyms: N-Methylimidodicarbonimidic Diamide Hemisulfate Monohydrate; N-Methyl-N'-guanylguanidine Hemisulfate Monohydrate; 1-Methyl Biguanide Hemisulfate Monohydrate

Database IDs

• PubChem SID: 164229296
• PubChem CID: 15486

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -6.009128
• LogD (pH = 7.4): -5.864122
• Log P: -1.1804054
• Molar Refractivity: 51.348 cm^3
• Polarizability: 11.1732645 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 141-144°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M294050

N-Demethylated analog of Metformin (M258815) with stimulatory effects on the intracellular portion of human insulin receptor (IPβIRK).

REFERENCES

• Stith, B.J. et al.: Biochem. Pharmacol., 55, 533 (1998)