benzenesulfonic acid ethyl 4-(1-hydrazinylethyl)benzoate

• ChemBase ID: 170037
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: c1c(ccc(c1)C(NN)C)C(=O)OCC.c1cccc(c1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1.CCOC(=O)c1ccc(cc1)C(NN)C
• InChI: InChI=1S/C11H16N2O2.C6H6O3S/c1-3-15-11(14)10-6-4-9(5-7-10)8(2)13-12;7-10(8,9)6-4-2-1-3-5-6/h4-8,13H,3,12H2,1-2H3;1-5H,(H,7,8,9)
• InChIKey: RKELBFSJSQMTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid ethyl 4-(1-hydrazinylethyl)benzoate
• IUPAC Traditional name: benzenesulfonic acid ethyl 4-(1-hydrazinylethyl)benzoate
• Synonyms: 4-[(1S)-1-hydrazinylethyl]benzoic Acid Ethyl Ester Benzenesulfonate; (S)-Ethyl 4-(1-hydrazinylethyl)benzoate Benzenesulfonate; (S)-4-(1-Hydrazinylethyl)benzoic Acid Ethyl Ester Benzenesulfonate

Database IDs

• CAS Number: 934495-38-2
• PubChem SID: 164225947
• PubChem CID: 71748779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.489241
• LogD (pH = 7.4): 1.687992
• Log P: 1.6912187
• Molar Refractivity: 70.701 cm^3
• Polarizability: 23.117828 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H714535

A benzylhydrazine used in the preparation of glucagon receptor antagonists for the treatment of diabetes and related diseases.