{[4-(3-bromothiophen-2-yl)phenyl]methyl}(methyl)amine

• ChemBase ID: 101500
• Molecular Formular: C12H12BrNS
• Molecular Mass: 282.19938
• Monoisotopic Mass: 280.98738239
• SMILES: c1(c(ccs1)Br)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1sccc1Br
• InChI: InChI=1S/C12H12BrNS/c1-14-8-9-2-4-10(5-3-9)12-11(13)6-7-15-12/h2-7,14H,8H2,1H3
• InChIKey: JAQWWPQIUYWZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(3-bromothiophen-2-yl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(3-bromothiophen-2-yl)phenyl]methyl}(methyl)amine
• Synonyms: 4-(3-bromothien-2-yl)-N-methylbenzylamine

Database IDs

• CAS Number: 937796-02-6
• MDL Number: MFCD09879974
• PubChem SID: 162087971
• PubChem CID: 24229757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5450326
• LogD (pH = 7.4): 1.6024541
• Log P: 3.7247207
• Molar Refractivity: 68.9549 cm^3
• Polarizability: 27.805958 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%