ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26397
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(csc1N)c1cc(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3
• InChIKey: KLIHUUITIBDJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate; 2-Amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate; 2-氨基-4-(3,4-二甲基苯基)-噻吩-3-羧酸乙酯

Database IDs

• CAS Number: 307511-65-5
• MDL Number: MFCD01917263
• PubChem SID: 160989704
• PubChem CID: 727598

CALCULATED PROPERTIES

• Acid pKa: 17.600397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7751107
• LogD (pH = 7.4): 4.7751107
• Log P: 4.7751107
• Molar Refractivity: 79.0166 cm^3
• Polarizability: 30.865587 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C
• Partition Coefficient: 3.177
• Hydrophobicity(logP): 5.228

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 95+%; 96%