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

• ChemBase ID: 244791
• Molecular Formular: C9H10BrN3
• Molecular Mass: 240.0998
• Monoisotopic Mass: 239.00580934
• SMILES: c1(nc2c(n1CC)ccc(c2)Br)N
• Canonical SMILES: CCn1c(N)nc2c1ccc(c2)Br
• InChI: InChI=1S/C9H10BrN3/c1-2-13-8-4-3-6(10)5-7(8)12-9(13)11/h3-5H,2H2,1H3,(H2,11,12)
• InChIKey: PKXDSPHJYREQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-ethyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-bromo-1-ethyl-1,3-benzodiazol-2-amine
• Synonyms: 5-bromo-1-ethyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11868731
• PubChem SID: 164300701
• PubChem CID: 39733241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0923647
• LogD (pH = 7.4): 1.9886432
• Log P: 2.4640646
• Molar Refractivity: 56.4103 cm^3
• Polarizability: 22.099623 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%