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

• ChemBase ID: 16693
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c12c(n(c(n1)CCN)C)cccc2
• Canonical SMILES: NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H13N3/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6-7,11H2,1H3
• InChIKey: KYWISJFMAVDXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184959-13-5
• MDL Number: MFCD01836868
• PubChem SID: 160980000
• PubChem CID: 3151737

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%