2-{[5-(bromomethyl)thiophen-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 162976
• Molecular Formular: C14H10BrNO2S
• Molecular Mass: 336.2037
• Monoisotopic Mass: 334.96156157
• SMILES: c1cc2c(cc1)C(=O)N(C2=O)Cc1ccc(s1)CBr
• Canonical SMILES: BrCc1ccc(s1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H10BrNO2S/c15-7-9-5-6-10(19-9)8-16-13(17)11-3-1-2-4-12(11)14(16)18/h1-6H,7-8H2
• InChIKey: FHZITBUKQUYRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(bromomethyl)thiophen-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[5-(bromomethyl)thiophen-2-yl]methyl}isoindole-1,3-dione
• Synonyms: 2-[[5-(Bromomethyl)-2-thienyl]methyl]-1H-isoindole-1,3(2H)-dione; 2-(Bromomethyl)-5-(phthalimidomethyl)thiophene

Database IDs

• CAS Number: 166888-26-2
• PubChem SID: 162257111
• PubChem CID: 5044224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4596303
• LogD (pH = 7.4): 3.4596303
• Log P: 3.4596303
• Molar Refractivity: 78.3485 cm^3
• Polarizability: 28.867067 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 126-128°C