4-methylbenzene-1-sulfonic acid benzyl 2-aminoacetate

• ChemBase ID: 102475
• Molecular Formular: C16H19NO5S
• Molecular Mass: 337.39076
• Monoisotopic Mass: 337.09839371
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)OCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
• InChIKey: WJKJXKRHMUXQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl 2-aminoacetate
• IUPAC Traditional name: toluenesulfonic acid benzyl 2-aminoacetate; benzyl 2-aminoacetate para-toluene sulfonate
• Synonyms: Glycine benzyl ester p-toluenesulfonate salt; Glycine benzyl ester p-toluenesulfonate salt; Benzyl glycinate p-toluenesulfonate salt; p-TOSYLGLYCINE BENZYL ESTER; Glycine Phenylmethyl Ester, 4-Methylbenzenesulfonate; Benzyl Glycinate p-Toluenesulfonate; Glycine Benzyl Ester p-Tosylate; Benzyl Glycinate p-Tolylsulfonate; Gly-OBzl TosOH; H-Gly-OBzl Toluenesulfonate; Glycine Benzyl Ester p-Toluenesulfonate; 甘氨酸苄酯 对甲苯磺酸盐; 甘氨酸苄酯 对甲苯磺酸盐

Database IDs

• CAS Number: 1738-76-7; 1738-68-7
• EC Number: 217-094-6
• MDL Number: MFCD00035425
• Beilstein Number: 3600116
• PubChem SID: 24895302; 24873326; 162089985
• PubChem CID: 6451311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86190695
• LogD (pH = 7.4): 0.55026126
• Log P: 0.7228916
• Molar Refractivity: 45.3851 cm^3
• Polarizability: 18.136875 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMso; Ethanol; Methanol; methanol: soluble0.1 g/mL, clear; Water
• Apperance: White Solid
• Melting Point: 132-134 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (T)
• Linear Formula: NH2CH2COOCH2C6H5 · CH3C6H4SO3H

DETAILS

Sigma Aldrich - 50051

Packaging
25 g in glass bottle

Toronto Research Chemicals - G625100

Potent crosslinking inhibitors.

REFERENCES

• Sloan, J., et al.: J. Biol. Chem., 274, 23740 (1999).