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

• ChemBase ID: 130748
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: Cn1cncc1CCN.Cl.Cl
• Canonical SMILES: NCCc1cncn1C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-9-5-8-4-6(9)2-3-7;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: KWEIZIDNCJBKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 3-methylhistamine dihydrochloride
• Synonyms: 3-Methylhistamine dihydrochloride; 3-甲基-4-(β-氨基乙基)咪唑; 3-甲基组胺 二盐酸盐

Database IDs

• CAS Number: 36475-47-5
• MDL Number: MFCD00037002
• PubChem SID: 162225026; 24897183
• PubChem CID: 16219689

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis