2-bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile

• ChemBase ID: 65874
• Molecular Formular: C8H2BrClN2S
• Molecular Mass: 273.53688
• Monoisotopic Mass: 271.88105875
• SMILES: c12c(c(ncc1C#N)Cl)cc(s2)Br
• Canonical SMILES: N#Cc1cnc(c2c1sc(c2)Br)Cl
• InChI: InChI=1S/C8H2BrClN2S/c9-6-1-5-7(13-6)4(2-11)3-12-8(5)10/h1,3H
• InChIKey: KKLKBFNWWLKRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile
• IUPAC Traditional name: 2-bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile
• Synonyms: 2-Bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile

Database IDs

• CAS Number: 690635-43-9
• MDL Number: MFCD20484355
• PubChem SID: 162031613
• PubChem CID: 18446517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2466648
• LogD (pH = 7.4): 3.2466648
• Log P: 3.2466648
• Molar Refractivity: 55.6116 cm^3
• Polarizability: 22.317661 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%