N-[(5-bromothiophen-3-yl)methyl]cyclopropanamine

• ChemBase ID: 242065
• Molecular Formular: C8H10BrNS
• Molecular Mass: 232.1407
• Monoisotopic Mass: 230.97173233
• SMILES: c1(scc(c1)CNC1CC1)Br
• Canonical SMILES: Brc1scc(c1)CNC1CC1
• InChI: InChI=1S/C8H10BrNS/c9-8-3-6(5-11-8)4-10-7-1-2-7/h3,5,7,10H,1-2,4H2
• InChIKey: ILDCOKXRMHVHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromothiophen-3-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(5-bromothiophen-3-yl)methyl]cyclopropanamine
• Synonyms: N-[(5-bromothiophen-3-yl)methyl]cyclopropanamine

Database IDs

• MDL Number: MFCD12096119
• PubChem SID: 164297975
• PubChem CID: 43431904

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.25522143
• LogD (pH = 7.4): 1.3049664
• Log P: 2.7123497
• Molar Refractivity: 50.4057 cm^3
• Polarizability: 20.001497 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%