4-methylbenzene-1-sulfonic acid ethyl 2-amino-2-cyanoacetate

• ChemBase ID: 290148
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: CCOC(=O)C(N)C#N.Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCOC(=O)C(C#N)N
• InChI: InChI=1S/C7H8O3S.C5H8N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-9-5(8)4(7)3-6/h2-5H,1H3,(H,8,9,10);4H,2,7H2,1H3
• InChIKey: IJPUEWDLGXTFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid ethyl 2-amino-2-cyanoacetate
• IUPAC Traditional name: toluenesulfonic acid ethyl 2-amino-2-cyanoacetate
• Synonyms: Ethyl 2-amino-2-cyanoacetate 4-methylbenzenesulfonate

Database IDs

• CAS Number: 37842-58-3
• MDL Number: MFCD00666813
• PubChem SID: 180675679
• PubChem CID: 288715

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%