(5-bromothiophen-2-yl)methanamine

• ChemBase ID: 261654
• Molecular Formular: C5H6BrNS
• Molecular Mass: 192.07684
• Monoisotopic Mass: 190.9404322
• SMILES: s1c(ccc1CN)Br
• Canonical SMILES: NCc1ccc(s1)Br
• InChI: InChI=1S/C5H6BrNS/c6-5-2-1-4(3-7)8-5/h1-2H,3,7H2
• InChIKey: RAVKMGSIHFLQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromothiophen-2-yl)methanamine
• IUPAC Traditional name: (5-bromothiophen-2-yl)methanamine
• Synonyms: (5-bromothiophen-2-yl)methanamine; 5-BROMOTHIOPHEN-2-YLMETHYLAMINE; 1-(5-bromo-2-thienyl)methanamine

Database IDs

• CAS Number: 612499-04-4
• MDL Number: MFCD06213820
• PubChem SID: 164317564
• PubChem CID: 23130577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8568736
• LogD (pH = 7.4): 0.64325786
• Log P: 1.9466442
• Molar Refractivity: 38.204 cm^3
• Polarizability: 15.276977 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%; 98%