4-(thiophen-2-yl)oxane-4-carboxylic acid

• ChemBase ID: 77629
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: O1CCC(c2cccs2)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCOCC1)c1cccs1
• InChI: InChI=1S/C10H12O3S/c11-9(12)10(3-5-13-6-4-10)8-2-1-7-14-8/h1-2,7H,3-6H2,(H,11,12)
• InChIKey: VWYOZQWRYINSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(thiophen-2-yl)oxane-4-carboxylic acid
• Synonyms: 4-(Thien-2-yl)tetrahydro-2H-pyran-4-carboxylic acid 97%; 4-thien-2-yltetrahydropyran-4-carboxylic acid

Database IDs

• CAS Number: 880166-18-7
• MDL Number: MFCD09817516
• PubChem SID: 162042501
• PubChem CID: 19066254

CALCULATED PROPERTIES

• Acid pKa: 4.544103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80002826
• LogD (pH = 7.4): -0.97262305
• Log P: 1.8003597
• Molar Refractivity: 52.8803 cm^3
• Polarizability: 20.572756 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146.5-148.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%