5-bromo-4-N-ethylpyridine-3,4-diamine

• ChemBase ID: 180459
• Molecular Formular: C7H10BrN3
• Molecular Mass: 216.0784
• Monoisotopic Mass: 215.00580934
• SMILES: c1c(c(c(cn1)Br)NCC)N
• Canonical SMILES: CCNc1c(N)cncc1Br
• InChI: InChI=1S/C7H10BrN3/c1-2-11-7-5(8)3-10-4-6(7)9/h3-4H,2,9H2,1H3,(H,10,11)
• InChIKey: GMVUJEJUOUSPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-N-ethylpyridine-3,4-diamine
• IUPAC Traditional name: 5-bromo-4-N-ethylpyridine-3,4-diamine
• Synonyms: 5-bromo-N4-ethylpyridine-3,4-diamine

Database IDs

• CAS Number: 607371-03-9
• PubChem SID: 164236369
• PubChem CID: 24903729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43326733
• LogD (pH = 7.4): 0.165793
• Log P: 0.52498615
• Molar Refractivity: 51.1667 cm^3
• Polarizability: 18.247366 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true