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b-Alanine, N-[(2,5-dimethylphenyl)sulfonyl]-

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Name

b-Alanine, N-[(2,5-dimethylphenyl)sulfonyl]-

EINECS N/A
CAS No. 568566-41-6 Density 1.285 g/cm3
PSA 91.85000 LogP 2.52810
Solubility N/A Melting Point N/A
Formula C11H15NO4S Boiling Point 464.6 °C at 760 mmHg
Molecular Weight 257.3061 Flash Point 234.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 568566-41-6 (N-(2,5-DiMethylphenylsulfonyl)-^b-alanine, 96%) Hazard Symbols N/A
Synonyms

3-(2,5-Dimethyl-benzenesulfonylamino)-propionic acid;N-[(2,5-Dimethylphenyl)sulfonyl]-β-alanine;

 

b-Alanine, N-[(2,5-dimethylphenyl)sulfonyl]- Specification

The b-Alanine, N-[(2,5-dimethylphenyl)sulfonyl]-, with the CAS registry number 568566-41-6, is also known as 3-(2,5-Dimethyl-benzenesulfonylamino)-propionic acid. This chemical's molecular formula is C11H15NO4S and molecular weight is 257.3061. What's more, its systematic name is N-[(2,5-dimethylphenyl)sulfonyl]-β-alanine. 

Physical properties about the b-Alanine, N-[(2,5-dimethylphenyl)sulfonyl]- are: (1) ACD/LogP: 1.70; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.27; (4) ACD/BCF (pH 5.5): 1; (5) ACD/BCF (pH 7.4): 1; (6) ACD/KOC (pH 5.5): 7.48; (7) ACD/KOC (pH 7.4): 1; (8) #H bond acceptors: 5; (9) #H bond donors: 2; (10) #Freely Rotating Bonds: 4; (11) Polar Surface Area: 72.06 Å2; (12) Index of Refraction: 1.552; (13) Molar Refractivity: 64 cm3; (14) Molar Volume: 200.2 cm3; (15) Polarizability: 25.37×10-24 cm3; (16) Surface Tension: 49.2 dyne/cm; (17) Density: 1.285 g/cm3; (18) Flash Point: 234.8 °C; (19) Enthalpy of Vaporization: 76.49 kJ/mol; (20) Boiling Point: 464.6 °C at 760 mmHg; (21) Vapour Pressure: 1.98E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1cc(ccc1C)C)NCCC(=O)O
(2) InChI: InChI=1/C11H15NO4S/c1-8-3-4-9(2)10(7-8)17(15,16)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
(3) InChIKey: MBRFNLNRBHVYEE-UHFFFAOYAF

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