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

Name
N-(2,5-DiMethylphenylsulfonyl)-^b-alanine, 96%
EINECS
CAS No. 568566-41-6
Density 1.285 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₅NO₄S
Boiling Point 464.6 °C at 760 mmHg
Molecular Weight 257.3061
Flash Point 234.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(2,5-Dimethyl-benzenesulfonylamino)-propionic acid;N-[(2,5-Dimethylphenyl)sulfonyl]-β-alanine;
PSA 91.85000
LogP 2.52810

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

Product Name

N-(2,5-DiMethylphenylsulfonyl)-^b-alanine, 96%

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

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