5-(thiophen-2-yl)pentanoic acid

• ChemBase ID: 302318
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: c1cc(sc1)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCc1cccs1
• InChI: InChI=1S/C9H12O2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h3,5,7H,1-2,4,6H2,(H,10,11)
• InChIKey: OQFTZRHAQGXEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(thiophen-2-yl)pentanoic acid
• Synonyms: 5-(2-Thienyl)valeric acid; 5-(2-Thienyl)pentanoic acid; 5-(2-噻吩基)戊酸

Database IDs

• CAS Number: 21010-06-0
• MDL Number: MFCD00151849
• Beilstein Number: 126021

CALCULATED PROPERTIES

• Acid pKa: 5.221159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.39537
• LogD (pH = 7.4): 0.6948246
• Log P: 2.8575814
• Molar Refractivity: 48.2125 cm^3
• Polarizability: 18.645111 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C

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%