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

• ChemBase ID: 241198
• Molecular Formular: C7H9Br2NS
• Molecular Mass: 299.02606
• Monoisotopic Mass: 296.88224429
• SMILES: c12c(sc(c1)Br)CCNC2.Br
• Canonical SMILES: Brc1cc2c(s1)CCNC2.Br
• InChI: InChI=1S/C7H8BrNS.BrH/c8-7-3-5-4-9-2-1-6(5)10-7;/h3,9H,1-2,4H2;1H
• InChIKey: ZICGSUAGXSIQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11044686
• PubChem SID: 164297108
• PubChem CID: 19365867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.511742
• LogD (pH = 7.4): 1.0825889
• Log P: 2.4191132
• Molar Refractivity: 46.3986 cm^3
• Polarizability: 18.118473 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%