2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine

• ChemBase ID: 173774
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1ncc(n1C)CCN
• Canonical SMILES: Cn1cncc1CCN
• InChI: InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3
• InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 3-methylhistamine
• Synonyms: 1-Methyl-1H-imidazole-5-ethanamine Dihydrochloride; 3-Methyl Histamine Dihydrochloride

Database IDs

• CAS Number: 36475-47-5
• PubChem SID: 164229684
• PubChem CID: 69520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3692837
• LogD (pH = 7.4): -3.1986625
• Log P: -0.81581885
• Molar Refractivity: 37.1258 cm^3
• Polarizability: 14.031067 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Tan Solid
• Melting Point: 236-238°C

Safety Information

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

DETAILS

Toronto Research Chemicals - M312010

Potential histamine H2-receptor antagonist. A useful synthetic intermediate in the preparations of farnesyl protein transferase.

REFERENCES

• Durant, G.J., et al.: J. Med. Chem., 19, 923 (1976)