3-bromopyridine-2,6-diamine

• ChemBase ID: 64552
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1c(nc(c(c1)Br)N)N
• Canonical SMILES: Nc1ccc(c(n1)N)Br
• InChI: InChI=1S/C5H6BrN3/c6-3-1-2-4(7)9-5(3)8/h1-2H,(H4,7,8,9)
• InChIKey: JCJSQTQQPDJROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2,6-diamine
• IUPAC Traditional name: 3-bromopyridine-2,6-diamine
• Synonyms: 3-Bromo-2,6-diaminopyridine; 3-Bromopyridine-2,6-diamine; 3-bromo-2,6-pyridinediamine; 3-Bromo-2,6-diaminopyridine

Database IDs

• CAS Number: 54903-86-5
• MDL Number: MFCD04113819
• PubChem SID: 162030291
• PubChem CID: 1415868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3150209
• LogD (pH = 7.4): 0.9200817
• Log P: 1.0553892
• Molar Refractivity: 41.5517 cm^3
• Polarizability: 14.647476 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-176°C
• Density: 1.05-1.20

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%