5-(naphthalen-1-yl)thiophene-2-carboxylic acid

• ChemBase ID: 250375
• Molecular Formular: C15H10O2S
• Molecular Mass: 254.3037
• Monoisotopic Mass: 254.04015056
• SMILES: c1(sc(cc1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H10O2S/c16-15(17)14-9-8-13(18-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)
• InChIKey: JQDIJCHCZNUQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(naphthalen-1-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(1-naphthyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 58256-10-3
• MDL Number: MFCD07346306
• PubChem SID: 164306285
• PubChem CID: 7130997

CALCULATED PROPERTIES

• Acid pKa: 3.3460705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0380692
• LogD (pH = 7.4): 0.76119083
• Log P: 4.1771183
• Molar Refractivity: 71.5746 cm^3
• Polarizability: 29.83593 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 4.921

Product Information

• Purity: 95%