3-amino-5-bromothiophene-2-carbonitrile

• ChemBase ID: 288630
• Molecular Formular: C5H3BrN2S
• Molecular Mass: 203.05972
• Monoisotopic Mass: 201.92003111
• SMILES: N#Cc1c(N)cc(Br)s1
• Canonical SMILES: N#Cc1sc(cc1N)Br
• InChI: InChI=1S/C5H3BrN2S/c6-5-1-3(8)4(2-7)9-5/h1H,8H2
• InChIKey: PZSQZPJVLKWSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromothiophene-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-bromothiophene-2-carbonitrile
• Synonyms: 3-Amino-5-bromothiophene-2-carbonitrile

Database IDs

• CAS Number: 1017789-14-8
• PubChem SID: 180674161
• PubChem CID: 27281495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8480461
• LogD (pH = 7.4): 1.8480461
• Log P: 1.8480461
• Molar Refractivity: 40.1526 cm^3
• Polarizability: 15.018594 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%