ethyl 2-amino-4-(4-phenylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26411
• Molecular Formular: C19H17NO2S
• Molecular Mass: 323.40878
• Monoisotopic Mass: 323.09799979
• SMILES: c1(c(csc1N)c1ccc(cc1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H17NO2S/c1-2-22-19(21)17-16(12-23-18(17)20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,2,20H2,1H3
• InChIKey: GGRXYEXAHRYAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-phenylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-phenylphenyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-[1,1'-biphenyl]-4-yl-3-thiophenecarboxylate; ethyl 2-amino-4-(4-phenylphenyl)thiophene-3-carboxylate; Ethyl 2-amino-4-(1,1'-biphenyl-4-yl)thiophene-3-carboxylate; 2-Amino-4-biphenylylthiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-biphenylylthiophene-3-carboxylate

Database IDs

• CAS Number: 307343-50-6
• MDL Number: MFCD01912029
• PubChem SID: 160989718
• PubChem CID: 722488

CALCULATED PROPERTIES

• Acid pKa: 17.59665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3954935
• LogD (pH = 7.4): 5.3954935
• Log P: 5.3954935
• Molar Refractivity: 94.0704 cm^3
• Polarizability: 38.34647 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 6.168

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 90%; 95%; 97%