(2R)-1-(benzyloxy)-1-oxopropan-2-aminium 4-methylbenzene-1-sulfonate

• ChemBase ID: 302206
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C[C@H](C(=O)OCc1ccccc1)[NH3+]
• Canonical SMILES: O=C([C@H]([NH3+])C)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
• InChIKey: NWOPHJSSBMABBD-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(benzyloxy)-1-oxopropan-2-aminium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2R)-1-(benzyloxy)-1-oxopropan-2-aminium tosylate
• Synonyms: H-Ala-OBzl.TosOH; L-Alanine benzyl ester p-toluenesulfonate; L-丙胺酸苄酯对甲苯磺酸盐

Database IDs

• CAS Number: 42854-62-6
• EC Number: 255-969-4
• MDL Number: MFCD00066143
• Beilstein Number: 3586474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5267084
• LogD (pH = 7.4): 1.0203846
• Log P: 1.2916559
• Molar Refractivity: 61.1718 cm^3
• Polarizability: 19.915722 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C
• Optical Rotation: -5.3 (c=3 in methanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%