2-{2-bromo-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid

• ChemBase ID: 282181
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: c12c(sc(c1)Br)CCOC2CC(=O)O
• Canonical SMILES: OC(=O)CC1OCCc2c1cc(s2)Br
• InChI: InChI=1S/C9H9BrO3S/c10-8-3-5-6(4-9(11)12)13-2-1-7(5)14-8/h3,6H,1-2,4H2,(H,11,12)
• InChIKey: INSFFHPIZIBRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-bromo-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid
• IUPAC Traditional name: {2-bromo-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid
• Synonyms: 2-{2-bromo-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid

Database IDs

• MDL Number: MFCD17167275
• PubChem SID: 180667712
• PubChem CID: 50990551

CALCULATED PROPERTIES

• Acid pKa: 3.585039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60151714
• LogD (pH = 7.4): -0.83689785
• Log P: 2.5113041
• Molar Refractivity: 55.1719 cm^3
• Polarizability: 21.71965 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%