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

• ChemBase ID: 25147
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1ccc(c2)C)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C10H13N3/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)
• InChIKey: BQXLLXSCNRJESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine; 2-(6-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethanamine; 2-(5-methyl-3H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(5-methyl-1H-benzimidazol-2-yl)ethanamine; 2-(6-Methyl-1H-benzimidazol-2-yl)ethanamine

Database IDs

• CAS Number: 630091-54-2
• MDL Number: MFCD09971877; MFCD06312156
• PubChem SID: 160988454
• PubChem CID: 924745

CALCULATED PROPERTIES

• Acid pKa: 12.650972
• 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