2-[2-(4-Nitrophenyl)benzooxazol-5-yl]propanoic acid supplier

Name
α-Methyl-2-(4-nitrophenyl)-5-benzoxazoleacetic acid
EINECS
CAS No. 51234-92-5
Density 1.41 g/cm³
Solubility
Melting Point
Formula C₁₆H₁₂N₂O₅
Boiling Point 497.8 °C at 760 mmHg
Molecular Weight 312.282
Flash Point 254.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Benzoxazoleacetic acid, alpha-methyl-2-(4-nitrophenyl)-;alpha-Methyl-2-(4-nitrophenyl)-5-benzoxazoleacetic acid;BRN 1089200;AC1L22T9;CID39964;LS-42103;
PSA 109.15000
LogP 4.11430

2-[2-(4-Nitrophenyl)benzooxazol-5-yl]propanoic acid Specification

The 2-[2-(4-Nitrophenyl)benzooxazol-5-yl]propanoic acid with CAS registry number of 51234-92-5 is also known as 5-Benzoxazoleacetic acid, alpha-methyl-2-(4-nitrophenyl)-. The IUPAC name and product name are the same. Its classification code is Drug/Therapeutic agent. In addition, the formula is C₁₆H₁₂N₂O₅ and the molecular weight is 312.28.

Physical properties about 2-[2-(4-Nitrophenyl)benzooxazol-5-yl]propanoic acid are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 27.6; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 185.75; (8)ACD/KOC (pH 7.4): 2.94; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 98.15Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 81.37 cm³; (15)Molar Volume: 221.3 cm³; (16)Polarizability: 32.25×10^-24cm³; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 254.9 °C; (20)Enthalpy of Vaporization: 80.65 kJ/mol; (21)Boiling Point: 497.8 °C at 760 mmHg; (22)Vapour Pressure: 9.94E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: [O-][N+](=O)c3ccc(c1nc2cc(ccc2o1)C(C(=O)O)C)cc3
2. InChI: InChI=1/C16H12N2O5/c1-9(16(19)20)11-4-7-14-13(8-11)17-15(23-14)10-2-5-12(6-3-10)18(21)22/h2-9H,1H3,(H,19,20)
3. InChIKey: YLUWIWDPTZHXQS-UHFFFAOYAG
4. Std. InChI: InChI=1S/C16H12N2O5/c1-9(16(19)20)11-4-7-14-13(8-11)17-15(23-14)10-2-5-12(6-3-10)18(21)22/h2-9H,1H3,(H,19,20)
5. Std. InChIKey: YLUWIWDPTZHXQS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1200mg/kg (1200mg/kg)		Journal of Medicinal Chemistry. Vol. 18, Pg. 53, 1975.

Product Name

α-Methyl-2-(4-nitrophenyl)-5-benzoxazoleacetic acid

2-[2-(4-Nitrophenyl)benzooxazol-5-yl]propanoic acid Specification

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