2-ethyl-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 16401
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c12c([nH]c(n1)CC)cc(cc2)N
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)N
• InChI: InChI=1S/C9H11N3/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: RJAJOQCGFBMAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-ethyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-ethyl-1H-benzimidazol-6-amine; 2-Ethyl-3H-benzoimidazol-5-ylamine

Database IDs

• CAS Number: 46055-62-3
• MDL Number: MFCD08688845; MFCD00462860
• PubChem SID: 160979708
• PubChem CID: 3094372

CALCULATED PROPERTIES

• Acid pKa: 13.242646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09287813
• LogD (pH = 7.4): 1.1243125
• Log P: 1.2541786
• Molar Refractivity: 48.7365 cm^3
• Polarizability: 19.413025 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false