5-bromopyridine-2,3-diamine dihydrochloride

• ChemBase ID: 64638
• Molecular Formular: C5H8BrCl2N3
• Molecular Mass: 260.94712
• Monoisotopic Mass: 258.92786463
• SMILES: n1c(c(cc(c1)Br)N)N.Cl.Cl
• Canonical SMILES: Brc1cnc(c(c1)N)N.Cl.Cl
• InChI: InChI=1S/C5H6BrN3.2ClH/c6-3-1-4(7)5(8)9-2-3;;/h1-2H,7H2,(H2,8,9);2*1H
• InChIKey: AJILRHFBXYEZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2,3-diamine dihydrochloride
• IUPAC Traditional name: 5-bromopyridine-2,3-diamine dihydrochloride
• Synonyms: 5-Bromopyridine-2,3-diamine dihydrochloride

Database IDs

• CAS Number: 1171836-31-9
• MDL Number: MFCD09835504
• PubChem SID: 162030377
• PubChem CID: 44118282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17054418
• LogD (pH = 7.4): 0.45559326
• Log P: 0.46093163
• Molar Refractivity: 41.2382 cm^3
• Polarizability: 14.643752 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%