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

• ChemBase ID: 251924
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1(c(nc2c1cccc2)CC)N
• Canonical SMILES: CCc1nc2c(n1N)cccc2
• InChI: InChI=1S/C9H11N3/c1-2-9-11-7-5-3-4-6-8(7)12(9)10/h3-6H,2,10H2,1H3
• InChIKey: VWPNQCVQJGAFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-1,3-benzodiazol-1-amine
• IUPAC Traditional name: 2-ethyl-1,3-benzodiazol-1-amine
• Synonyms: 2-ethyl-1H-benzimidazol-1-amine

Database IDs

• CAS Number: 90559-02-7
• MDL Number: MFCD07838475
• PubChem SID: 164307834
• PubChem CID: 16227046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9371355
• LogD (pH = 7.4): 1.1146439
• Log P: 1.1175056
• Molar Refractivity: 49.9309 cm^3
• Polarizability: 19.409985 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%