5-bromo-4-chloro-3-nitropyridin-2-amine

• ChemBase ID: 69046
• Molecular Formular: C5H3BrClN3O2
• Molecular Mass: 252.45322
• Monoisotopic Mass: 250.90971603
• SMILES: c1(c(c(c(cn1)Br)Cl)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(N)ncc(c1Cl)Br
• InChI: InChI=1S/C5H3BrClN3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9)
• InChIKey: BLGCPXIDEMLKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-chloro-3-nitropyridin-2-amine
• Synonyms: 2-Amino-5-bromo-4-chloro-3-nitropyridine

Database IDs

• CAS Number: 942947-95-7
• MDL Number: MFCD11110693
• PubChem SID: 162034775
• PubChem CID: 45480236

CALCULATED PROPERTIES

• Acid pKa: 15.500832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.483885
• LogD (pH = 7.4): 2.4838865
• Log P: 2.4838865
• Molar Refractivity: 47.6631 cm^3
• Polarizability: 17.669037 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%