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Basic Information
CAS No.: 116423-07-5
Name: 3-(3,5-DIMETHYL-ISOXAZOL-4-YL)-PROPIONIC ACID
Molecular Structure:
Molecular Structure of 116423-07-5 (3-(3,5-DIMETHYL-ISOXAZOL-4-YL)-PROPIONIC ACID)
Formula: C8H11NO3
Molecular Weight: 169.18
Synonyms: CHEMBRDG-BB 4003064;AKOS PAO-1559;AKOS BBS-00007044;3-(3,5-DIMETHYLISOXAZOL-4-YL)PROPANOIC ACID;3-(3,5-DIMETHYL-ISOXAZOL-4-YL)-PROPIONIC ACID;RARECHEM AL BO 2228;4-Isoxazolepropanoicacid,3,5-dimethyl-(9CI);3-(3,5-dimethylisoxazol-4-yl)propanoic acid(SALTDATA: FREE)
Density: 1.191 g/cm3
Boiling Point: 330.9 °C at 760 mmHg
Flash Point: 153.9 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 63.33000
LogP: 1.30860
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Specification

The 4-Isoxazolepropanoicacid, 3,5-dimethyl-, with the CAS registry number 116423-07-5, belongs to the product category Oxazole. Its molecular formula is C8H11NO3 and its molecular weight is 169.1778. Additionally, its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid.

Other characteristics of the 4-Isoxazolepropanoicacid, 3,5-dimethyl- can be summarised as followings: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -2.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 42.04 cm3; (15)Molar Volume: 141.9 cm3; (16)Polarizability: 16.66×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.191 g/cm3; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 60.54 kJ/mol; (21)Boiling Point: 330.9 °C at 760 mmHg; (22)Vapour Pressure: 6.45E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)CCc1c(onc1C)C
2.InChI: InChI=1/C8H11NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H2,1-2H3,(H,10,11)
3.InChIKey: KSKLKJYVYVPIFW-UHFFFAOYAZ