3-amino-5-bromo-1,2-dihydropyridine-2-thione

• ChemBase ID: 237441
• Molecular Formular: C5H5BrN2S
• Molecular Mass: 205.0756
• Monoisotopic Mass: 203.93568117
• SMILES: c1(=S)c(cc(c[nH]1)Br)N
• Canonical SMILES: Nc1cc(Br)c[nH]c1=S
• InChI: InChI=1S/C5H5BrN2S/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
• InChIKey: CQMJOLDROOGWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1,2-dihydropyridine-2-thione
• IUPAC Traditional name: 3-amino-5-bromo-1H-pyridine-2-thione
• Synonyms: 3-amino-5-bromo-1,2-dihydropyridine-2-thione

Database IDs

• MDL Number: MFCD07375027
• PubChem SID: 164293351
• PubChem CID: 61229256

CALCULATED PROPERTIES

• Acid pKa: 10.263291
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6954567
• LogD (pH = 7.4): 0.69549674
• Log P: 0.6960306
• Molar Refractivity: 47.1953 cm^3
• Polarizability: 17.16701 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%