2-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethan-1-ol dihydrochloride

• ChemBase ID: 55544
• Molecular Formular: C7H15Cl2N3O
• Molecular Mass: 228.1195
• Monoisotopic Mass: 227.05921748
• SMILES: c1(n(ccn1)C)CNCCO.Cl.Cl
• Canonical SMILES: OCCNCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C7H13N3O.2ClH/c1-10-4-2-9-7(10)6-8-3-5-11;;/h2,4,8,11H,3,5-6H2,1H3;2*1H
• InChIKey: LHYDJNXGXAOOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{[(1-methylimidazol-2-yl)methyl]amino}ethan-1-ol dihydrochloride
• Synonyms: 2-{[(1-Methyl-1H-imidazol-2-yl)methyl]-amino}ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13186102
• PubChem SID: 162060307
• PubChem CID: 47000713

CALCULATED PROPERTIES

• Acid pKa: 15.601477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8447292
• LogD (pH = 7.4): -1.3214619
• Log P: -0.98013484
• Molar Refractivity: 42.7768 cm^3
• Polarizability: 16.577976 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false