ethyl 5-(piperazine-1-sulfonyl)furan-2-carboxylate hydrochloride

• ChemBase ID: 257509
• Molecular Formular: C11H17ClN2O5S
• Molecular Mass: 324.78108
• Monoisotopic Mass: 324.05467033
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)OCC)N1CCNCC1.Cl
• Canonical SMILES: CCOC(=O)c1ccc(o1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O5S.ClH/c1-2-17-11(14)9-3-4-10(18-9)19(15,16)13-7-5-12-6-8-13;/h3-4,12H,2,5-8H2,1H3;1H
• InChIKey: QNMJYUUBCJZDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(piperazine-1-sulfonyl)furan-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5-(piperazine-1-sulfonyl)furan-2-carboxylate hydrochloride
• Synonyms: ethyl 5-(piperazin-1-ylsulfonyl)-2-furoate hydrochloride

Database IDs

• MDL Number: MFCD11505467
• PubChem SID: 164313419
• PubChem CID: 42960170

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.661024
• LogD (pH = 7.4): -0.19803019
• Log P: 5.2293E-4
• Molar Refractivity: 67.1828 cm^3
• Polarizability: 27.069595 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%