ethyl 2-amino-4,5-diphenylthiophene-3-carboxylate

• ChemBase ID: 297892
• Molecular Formular: C19H17NO2S
• Molecular Mass: 323.40878
• Monoisotopic Mass: 323.09799979
• SMILES: CCOC(=O)c1c(c(sc1N)c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17NO2S/c1-2-22-19(21)16-15(13-9-5-3-6-10-13)17(23-18(16)20)14-11-7-4-8-12-14/h3-12H,2,20H2,1H3
• InChIKey: KZDXAPZNXDJJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5-diphenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4,5-diphenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4,5-diphenylthiophene-3-carboxylate; 2-氨基-4,5-二苯基噻吩-3-羧酸乙酯

Database IDs

• MDL Number: MFCD00688367
• PubChem SID: 180683423
• PubChem CID: 3997004

CALCULATED PROPERTIES

• Acid pKa: 17.784986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3921995
• LogD (pH = 7.4): 5.3921995
• Log P: 5.3921995
• Molar Refractivity: 93.8545 cm^3
• Polarizability: 38.354733 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

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: 97%