CAS No.886363-72-0,N-ACETYL-2-(P-TOLYL)-DL-BETA-ALANINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	886363-72-0
Name:	N-ACETYL-2-(P-TOLYL)-DL-BETA-ALANINE

Formula:	C₁₂H₁₅NO₃
Molecular Weight:	221.25
Synonyms:	3-Acetamido-3-(4-methylphenyl)propanoic acid;N-Acetyl-2-(p-tolyl)-DL-β-alanine;
Density:	1.168 g/cm³
Boiling Point:	459.951 °C at 760 mmHg
Flash Point:	231.97 °C
PSA:	66.40000
LogP:	2.03780

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Specification

This chemical is called Benzenepropanoic acid, β-(acetylamino)-4-methyl-, and its systematic name is 3-Acetamido-3-(4-methylphenyl)propanoic acid. With the molecular formula of C₁₂H₁₅NO₃, its molecular weight is 221.25. The CAS registry number of this chemical is 886363-72-0.

Other characteristics of the Benzenepropanoic acid, β-(acetylamino)-4-methyl- can be summarised as followings: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.4 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 59.718 cm³; (15)Molar Volume: 189.356 cm³; (16)Polarizability: 23.674×10^-24cm³; (17)Surface Tension: 46.454 dyne/cm; (18)Density: 1.168 g/cm³; (19)Flash Point: 231.97 °C; (20)Enthalpy of Vaporization: 75.921 kJ/mol; (21)Boiling Point: 459.951 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: OC(=O)CC(NC(C)=O)c1ccc(C)cc1
2.InChI: InChI=1/C12H15NO3/c1-8-3-5-10(6-4-8)11(7-12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
3.InChIKey: CZHBKBNENRJYDU-UHFFFAOYAW