ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate

• ChemBase ID: 142359
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: CCOC(=O)c1c(cc(s1)c1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-3-5-9(6-4-8)15(17)18/h3-7H,2,14H2,1H3
• InChIKey: LUFNXFXZMZYAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
• Synonyms: Ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate; 3-氨基-5-(4-硝基苯基)噻吩-2-羧酸乙酯

Database IDs

• CAS Number: 91077-00-8
• MDL Number: MFCD00428274
• PubChem SID: 24883649; 162236589
• PubChem CID: 13237883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6514018
• LogD (pH = 7.4): 3.6514018
• Log P: 3.6514018
• Molar Refractivity: 76.6672 cm^3
• Polarizability: 29.230196 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12N2O4S

DETAILS

Sigma Aldrich - 649392

Packaging
1 g in glass bottle