2-{4H,5H,7H-thieno[2,3-c]pyran-7-yl}acetic acid

• ChemBase ID: 270312
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c12C(CC(=O)O)OCCc1ccs2
• Canonical SMILES: OC(=O)CC1OCCc2c1scc2
• InChI: InChI=1S/C9H10O3S/c10-8(11)5-7-9-6(1-3-12-7)2-4-13-9/h2,4,7H,1,3,5H2,(H,10,11)
• InChIKey: HUPCAJKSCWGASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,7H-thieno[2,3-c]pyran-7-yl}acetic acid
• IUPAC Traditional name: 4H,5H,7H-thieno[2,3-c]pyran-7-ylacetic acid
• Synonyms: 2-{4H,5H,7H-thieno[2,3-c]pyran-7-yl}acetic acid

Database IDs

• MDL Number: MFCD17167248
• PubChem SID: 164326222
• PubChem CID: 50990554

CALCULATED PROPERTIES

• Acid pKa: 4.596893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6233234
• LogD (pH = 7.4): -1.1524999
• Log P: 1.5765555
• Molar Refractivity: 48.2788 cm^3
• Polarizability: 18.670303 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%