[(5-bromopyridin-3-yl)methyl][(thiophen-2-yl)methyl]amine

• ChemBase ID: 796924
• Molecular Formular: C11H11BrN2S
• Molecular Mass: 283.18744
• Monoisotopic Mass: 281.98263136
• SMILES: C(NCc1sccc1)c1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)CNCc1cccs1
• InChI: InChI=1S/C11H11BrN2S/c12-10-4-9(5-13-7-10)6-14-8-11-2-1-3-15-11/h1-5,7,14H,6,8H2
• InChIKey: SAVSHECXCZLQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromopyridin-3-yl)methyl][(thiophen-2-yl)methyl]amine
• IUPAC Traditional name: [(5-bromopyridin-3-yl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: 1-(5-BroMopyridin-3-yl)-N-(thiophen-2-ylMethyl)MethanaMine

Database IDs

• CAS Number: 1178049-92-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14257467
• LogD (pH = 7.4): 1.8729476
• Log P: 2.7200294
• Molar Refractivity: 66.2744 cm^3
• Polarizability: 25.650627 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%