4-bromopyridine-2,6-diamine

• ChemBase ID: 52719
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(nc(cc(c1)Br)N)N
• Canonical SMILES: Brc1cc(N)nc(c1)N
• InChI: InChI=1S/C5H6BrN3/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H4,7,8,9)
• InChIKey: KXHPZYVKCDTIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-2,6-diamine
• IUPAC Traditional name: 4-bromopyridine-2,6-diamine
• Synonyms: 4-Bromo-2,6-diaminopyridine; 4-Bromopyridine-2,6-diamine; 4-Bromo-pyridine-2,6-diamine

Database IDs

• CAS Number: 329974-09-6
• MDL Number: MFCD04115308
• PubChem SID: 162057482
• PubChem CID: 11435393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6576414
• LogD (pH = 7.4): 0.6932951
• Log P: 1.0553892
• Molar Refractivity: 41.5517 cm^3
• Polarizability: 14.639199 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%