ethyl 3-amino-5-(2H-1,3-benzodioxol-5-yl)thiophene-2-carboxylate

• ChemBase ID: 251897
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1(sc(cc1N)c1cc2c(OCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13NO4S/c1-2-17-14(16)13-9(15)6-12(20-13)8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7,15H2,1H3
• InChIKey: BALOEZMFLNGKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(2H-1,3-benzodioxol-5-yl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(2H-1,3-benzodioxol-5-yl)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-5-(1,3-benzodioxol-5-yl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD07847634
• PubChem SID: 164307807
• PubChem CID: 9102277

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.334651
• LogD (pH = 7.4): 3.334651
• Log P: 3.334651
• Molar Refractivity: 75.1094 cm^3
• Polarizability: 29.814917 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.064

Product Information

• Purity: 95%