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

• ChemBase ID: 75934
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: s1c2c(C(OCC2)(C)CC(=O)O)cc1
• Canonical SMILES: CC1(CC(=O)O)OCCc2c1ccs2
• InChI: InChI=1S/C10H12O3S/c1-10(6-9(11)12)7-3-5-14-8(7)2-4-13-10/h3,5H,2,4,6H2,1H3,(H,11,12)
• InChIKey: MBZWBAMMUGJINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid
• IUPAC Traditional name: {4-methyl-6H,7H-thieno[3,2-c]pyran-4-yl}acetic acid
• Synonyms: (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)acetic acid; (6,7-Dihydro-4-methyl-4H-thieno[3,2-c]pyran-4-yl)acetic acid

Database IDs

• CAS Number: 57153-43-2
• MDL Number: MFCD01850960
• PubChem SID: 162040852
• PubChem CID: 12225898

CALCULATED PROPERTIES

• Acid pKa: 4.7300167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0197809
• LogD (pH = 7.4): -0.75755906
• Log P: 1.8571322
• Molar Refractivity: 53.0274 cm^3
• Polarizability: 20.4925 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92.5-93.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%