1-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55876
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: c1(nc2c(n1CC)cccc2)C(N)C.Cl.Cl
• Canonical SMILES: CCn1c(nc2c1cccc2)C(N)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-3-14-10-7-5-4-6-9(10)13-11(14)8(2)12;;/h4-8H,3,12H2,1-2H3;2*1H
• InChIKey: NVISELVYMBVGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1-ethyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 1-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride; [1-(1-Ethyl-1H-benzimidazol-2-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD16547507
• PubChem SID: 162060639
• PubChem CID: 47002220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0149308
• LogD (pH = 7.4): 0.62920016
• Log P: 1.6076871
• Molar Refractivity: 56.9081 cm^3
• Polarizability: 23.516598 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.371

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%