2-[(5-bromopyrimidin-2-yl)sulfanyl]aniline

• ChemBase ID: 10511
• Molecular Formular: C10H8BrN3S
• Molecular Mass: 282.15962
• Monoisotopic Mass: 280.96223027
• SMILES: c1c(cnc(n1)Sc1ccccc1N)Br
• Canonical SMILES: Brc1cnc(nc1)Sc1ccccc1N
• InChI: InChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-4-2-1-3-8(9)12/h1-6H,12H2
• InChIKey: OWGBPUYHIKFDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyrimidin-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(5-bromopyrimidin-2-yl)sulfanyl]aniline
• Synonyms: 2-(5-Bromopyrimidin-2-yl)thio]aniline; 2-[2-(Aminophenyl)thio]-5-bromopyrimidine

Database IDs

• CAS Number: 849021-43-8
• MDL Number: MFCD03426068
• PubChem SID: 160973818
• PubChem CID: 2761039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8567467
• LogD (pH = 7.4): 2.857093
• Log P: 2.8570976
• Molar Refractivity: 67.6756 cm^3
• Polarizability: 25.120693 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

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