5-oxo-5-(thiophen-2-yl)pentanoic acid

• ChemBase ID: 254344
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(sccc1)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)c1cccs1
• InChI: InChI=1S/C9H10O3S/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)
• InChIKey: GSQMRVFOHNXKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-(thiophen-2-yl)pentanoic acid
• IUPAC Traditional name: 5-oxo-5-(thiophen-2-yl)pentanoic acid
• Synonyms: 5-Oxo-5-(2-thienyl)pentanoic acid; 4-(2-Thenoyl)butyric acid; 5-Oxo-5-(2-thienyl)valeric acid; 5-oxo-5-thien-2-ylpentanoic acid; 5-氧-5-(2-噻吩基)戊酸

Database IDs

• CAS Number: 22971-62-6
• MDL Number: MFCD00151848
• Beilstein Number: 141775
• PubChem SID: 164310254
• PubChem CID: 255155

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2465034
• Log P: 1.7132062
• Molar Refractivity: 48.845 cm^3
• Polarizability: 18.848726 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3045044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49287775

PROPERTIES

Physical Property

• Melting Point: 94-97°C
• Hydrophobicity(logP): 1.43

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%