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

• ChemBase ID: 15574
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: c1nc(n(c1)CCN)C.Cl.Cl
• Canonical SMILES: NCCn1ccnc1C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-6-8-3-5-9(6)4-2-7;;/h3,5H,2,4,7H2,1H3;2*1H
• InChIKey: HONFWFKQFLFWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)ethanamine dihydrochloride
• Synonyms: [2-(2-Methyl-1H-imidazol-1-yl)ethyl]amine dihydrochloride; 2-(2-Methyl-1H-imidazol-1-yl)ethanamine dihydrochloride; 2-(2-Methylimidazolyl)ethylamine dihydrochloride; 2-(2-甲基咪唑基)乙胺二盐酸盐

Database IDs

• CAS Number: 858513-10-7
• MDL Number: MFCD06801038
• PubChem SID: 160978881
• PubChem CID: 45074979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6098537
• LogD (pH = 7.4): -3.0504875
• Log P: -0.5954672
• Molar Refractivity: 36.3 cm^3
• Polarizability: 14.032254 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H11N3 · 2HCl

DETAILS

Sigma Aldrich - 668710

Packaging
1 g in glass bottle