5-(morpholin-4-yl)-4-phenylthiophene-2-carboxylic acid

• ChemBase ID: 250114
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(sc(cc1c1ccccc1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1sc(c(c1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C15H15NO3S/c17-15(18)13-10-12(11-4-2-1-3-5-11)14(20-13)16-6-8-19-9-7-16/h1-5,10H,6-9H2,(H,17,18)
• InChIKey: RQGNZHXSTGABNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-4-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(morpholin-4-yl)-4-phenylthiophene-2-carboxylic acid
• Synonyms: 5-morpholin-4-yl-4-phenylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD07339250
• PubChem SID: 164306024
• PubChem CID: 3237808

CALCULATED PROPERTIES

• Acid pKa: 4.1600876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8899456
• LogD (pH = 7.4): 0.18626241
• Log P: 3.2464747
• Molar Refractivity: 78.0033 cm^3
• Polarizability: 30.734108 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.561

Product Information

• Purity: 95%