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

• ChemBase ID: 16126
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: c1(nc2c(n1C)cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1C)cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11;;/h2-5H,6-7,11H2,1H3;2*1H
• InChIKey: PZRXJCCZWOQMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03840416
• PubChem SID: 160979433
• PubChem CID: 45075160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.335739
• LogD (pH = 7.4): -1.27689
• Log P: 0.9191277
• Molar Refractivity: 52.365 cm^3
• Polarizability: 21.587425 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 0.642

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H15Cl2N3

DETAILS

Sigma Aldrich - CBR00683

Other Notes
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Legal Information
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