ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

• ChemBase ID: 251896
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: c1(sc(cc1N)c1cc2c(OCCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H15NO4S/c1-2-18-15(17)14-10(16)8-13(21-14)9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6,16H2,1H3
• InChIKey: OMULNYAOVLDECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD07838424
• PubChem SID: 164307806
• PubChem CID: 8899721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.22455
• LogD (pH = 7.4): 3.22455
• Log P: 3.22455
• Molar Refractivity: 80.2999 cm^3
• Polarizability: 31.653418 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.423

Product Information

• Purity: 95%