2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 24546
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11;;/h2-3,6H,4-5,11H2,1H3,(H,12,13);2*1H
• InChIKey: NTGJUBKALHXJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(5-Methyl-1H-benzimidazol-2-yl)ethanamine dihydrochloride; 2-(5-Methyl-1H-benzimidazol-2-yl)ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD08787905
• PubChem SID: 160987853
• PubChem CID: 19195701

CALCULATED PROPERTIES

• Acid pKa: 12.708226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3523011
• LogD (pH = 7.4): -1.0090953
• Log P: 1.208873
• Molar Refractivity: 52.5095 cm^3
• Polarizability: 21.5888 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H15Cl2N3

DETAILS

Sigma Aldrich - CBR00619

Other Notes
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Legal Information
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