4-[(5-bromopyrimidin-2-yl)sulfanyl]aniline

• ChemBase ID: 10515
• Molecular Formular: C10H8BrN3S
• Molecular Mass: 282.15962
• Monoisotopic Mass: 280.96223027
• SMILES: c1c(cnc(n1)Sc1ccc(cc1)N)Br
• Canonical SMILES: Nc1ccc(cc1)Sc1ncc(cn1)Br
• InChI: InChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2
• InChIKey: RXDXNLRTAYPJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyrimidin-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(5-bromopyrimidin-2-yl)sulfanyl]aniline
• Synonyms: 4-[(5-Bromopyrimidin-2-yl)thio]aniline; 4-[(5-Bromopyrimidin-2-yl)thio]phenylamine

Database IDs

• CAS Number: 849235-61-6
• MDL Number: MFCD03426072
• PubChem SID: 160973822
• PubChem CID: 2761043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8555613
• LogD (pH = 7.4): 2.8570783
• Log P: 2.8570976
• Molar Refractivity: 67.6756 cm^3
• Polarizability: 25.116806 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

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