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

• ChemBase ID: 26394
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: c1(c(csc1N)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
• InChIKey: SEWFWRCESBYGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate; 2-Amino-4-(4-bromophenyl)-3-(ethoxycarbonyl)thiophene; Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate; Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate; 2-氨基-4-(4-溴苯基)-3-噻吩甲酸乙酯

Database IDs

• CAS Number: 306934-99-6
• MDL Number: MFCD00435056
• PubChem SID: 160989701
• PubChem CID: 727636

CALCULATED PROPERTIES

• Acid pKa: 17.596384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5170207
• LogD (pH = 7.4): 4.5170207
• Log P: 4.5170207
• Molar Refractivity: 76.557 cm^3
• Polarizability: 30.09328 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °C; 121-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H12BrNO2S

DETAILS

Sigma Aldrich - 703400

Packaging
1, 5 g in glass bottle