2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine hydrobromide

• ChemBase ID: 244609
• Molecular Formular: C7H9Br2NS
• Molecular Mass: 299.02606
• Monoisotopic Mass: 296.88224429
• SMILES: s1c(cc2c1CNCC2)Br.Br
• Canonical SMILES: Brc1cc2c(s1)CNCC2.Br
• InChI: InChI=1S/C7H8BrNS.BrH/c8-7-3-5-1-2-9-4-6(5)10-7;/h3,9H,1-2,4H2;1H
• InChIKey: LYFTUUNJHCCTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine hydrobromide
• IUPAC Traditional name: 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine hydrobromide
• Synonyms: 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine hydrobromide

Database IDs

• MDL Number: MFCD22741218
• PubChem SID: 164300519
• PubChem CID: 67027680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47269017
• LogD (pH = 7.4): 1.1515372
• Log P: 2.4191132
• Molar Refractivity: 46.2882 cm^3
• Polarizability: 18.117584 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%