6-bromo-5-isocyanopyridine-2,4-diamine

• ChemBase ID: 18461
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c1(cc(c(c(n1)Br)[N+]#[C-])N)N
• Canonical SMILES: [C-]#[N+]c1c(N)cc(nc1Br)N
• InChI: InChI=1S/C6H5BrN4/c1-10-5-3(8)2-4(9)11-6(5)7/h2H,(H4,8,9,11)
• InChIKey: PPHPMLLMRNSVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-isocyanopyridine-2,4-diamine
• IUPAC Traditional name: 6-bromo-5-isocyanopyridine-2,4-diamine
• Synonyms: 6-Bromo-5-isocyano-pyridine-2,4-diamine

Database IDs

• MDL Number: MFCD08146627
• PubChem SID: 160981768
• PubChem CID: 23383696

CALCULATED PROPERTIES

• Acid pKa: 16.16042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6074365
• LogD (pH = 7.4): -1.6072452
• Log P: -1.6072427
• Molar Refractivity: 55.9618 cm^3
• Polarizability: 16.844955 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false