2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 133952
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: Cn1cc(nc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ncn(c1)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-9-4-6(2-3-7)8-5-9;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: AGXVEALMQHTMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: methylhistamine dihydrochloride
• Synonyms: 1-Methyl-4-(β-aminoethyl)imidazole dihydrochloride; 1-Methylhistamine dihydrochloride

Database IDs

• CAS Number: 6481-48-7
• MDL Number: MFCD00037000
• PubChem SID: 162228229; 24277805
• PubChem CID: 11957601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.018175
• LogD (pH = 7.4): -2.612653
• Log P: -0.47729507
• Molar Refractivity: 36.5601 cm^3
• Polarizability: 14.0326395 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HRH1(3269), HRH2(3274), HRH3(11255), HRH4(59340)

Product Information

• Purity: ≥98% (TLC)

DETAILS

Sigma Aldrich - M4910

Biochem/physiol Actions
Major metabolite of histamine by histamine N-methyltransferase.