3-amino-5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 252533
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(sc(cc1N)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(cc1N)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
• InChIKey: CADPUALMFMAHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-phenylthiophene-2-carboxylic acid
• Synonyms: 3-amino-5-phenylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09756507
• PubChem SID: 164308443
• PubChem CID: 19843282

CALCULATED PROPERTIES

• Acid pKa: 4.1483793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6410596
• LogD (pH = 7.4): -0.059191138
• Log P: 3.0087156
• Molar Refractivity: 59.8248 cm^3
• Polarizability: 23.393568 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.106

Product Information

• Purity: 95%