ethyl 2-amino-4-phenylthiophene-3-carboxylate

• ChemBase ID: 13900
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(csc1N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
• InChIKey: WYTHTMKMOSPACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-phenylthiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-phenylthiophene-3-carboxylate; 2-Amino-4-phenyl-3-thiophenecarboxylic acid ethyl ester; Ethyl 2-amino-4-phenylthiophene-3-carboxylate; 2-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl ester; 2-氨基-4-苯基噻吩-3-羧酸乙酯

Database IDs

• CAS Number: 4815-36-5
• MDL Number: MFCD00126391
• PubChem SID: 160977207
• PubChem CID: 73242

CALCULATED PROPERTIES

• Acid pKa: 17.596935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7482681
• LogD (pH = 7.4): 3.7482681
• Log P: 3.7482681
• Molar Refractivity: 68.9342 cm^3
• Polarizability: 27.336939 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C; 92-97 °C; 93 - 95°C
• Partition Coefficient: 2.546
• Hydrophobicity(logP): 4.28

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C13H13NO2S

DETAILS

Sigma Aldrich - 717401

Packaging
1 g in glass bottle