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

• ChemBase ID: 118088
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c(n(c2c1cccc2)CCN)C
• Canonical SMILES: NCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3
• InChIKey: UREWYRDRWNMMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61981-79-1
• MDL Number: MFCD06803455
• PubChem SID: 162089874
• PubChem CID: 4379477

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: 235 - 237°C
• Partition Coefficient: 1.094
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%; 95+%