ethyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26399
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(c(sc1)N)C(=O)OCC)c1c(ccc(c1)C)C
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1cc(C)ccc1C
• InChI: InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-7-9(2)5-6-10(11)3/h5-8H,4,16H2,1-3H3
• InChIKey: ZPSZGZTWODVJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate; 2-Amino-4-(2,5-dimethyl-phenyl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 15854-09-8
• MDL Number: MFCD01922056
• PubChem SID: 160989706
• PubChem CID: 874632

CALCULATED PROPERTIES

• Acid pKa: 17.594082
• 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: 30.866404 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.978

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%