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

• ChemBase ID: 120879
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c(n(c2c1cccc2)CCN)C.Cl.Cl
• Canonical SMILES: NCCn1c(C)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11;;/h2-5H,6-7,11H2,1H3;2*1H
• InChIKey: BAMWEOHAKGUNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride; 2-(2-methyl-1H-benzo[d]imidazol-1-yl)ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD12912829
• PubChem SID: 162215232
• PubChem CID: 45791748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.86871
• LogD (pH = 7.4): -1.4289988
• Log P: 0.80926096
• Molar Refractivity: 52.2557 cm^3
• Polarizability: 21.587715 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%
• Salt Data: 2 HCl