CAS No.90761-62-9,(S)-(+)-N-(3,5-DINITROBENZOYL)-ALPHA-PHENYLGLYCINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	90761-62-9
Name:	(S)-(+)-N-(3,5-DINITROBENZOYL)-ALPHA-PHENYLGLYCINE
Article Data:	7

Formula:	C₁₅H₁₁N₃O₇
Molecular Weight:	345.268
Synonyms:	Benzeneaceticacid, a-[(3,5-dinitrobenzoyl)amino]-,(S)-;(S)-N-(3,5-Dinitrobenzoyl)phenylglycine;N-(3,5-Dinitrobenzoyl)-L-phenylglycine;
Density:	1.527g/cm³
Melting Point:	218-220 °C(lit.)
Boiling Point:	569.4 °C at 760 mmHg
Flash Point:	298.2 °C
Safety:	22-24/25
PSA:	158.04000
LogP:	3.49600

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Specification

The Benzeneacetic acid, a-[(3,5-dinitrobenzoyl)amino]-, (aS)-, with CAS registry number 90761-62-9, has the systematic name of (2S)-{[(3,5-dinitrophenyl)carbonyl]amino}(phenyl)ethanoic acid. And the chemical formula of this chemical is C₁₅H₁₁N₃O₇. When use this chemical, do not breathe dust and avoid contact with skin and eyes.

Physical properties of Benzeneacetic acid, a-[(3,5-dinitrobenzoyl)amino]-, (aS)-: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.28; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 138.25 Å²; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 83.65 cm³; (15)Molar Volume: 226 cm³; (16)Polarizability: 33.16×10^-24cm³; (17)Surface Tension: 74.3 dyne/cm; (18)Enthalpy of Vaporization: 89.88 kJ/mol; (19)Vapour Pressure: 8.34E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(C(=O)N[C@H](C(=O)O)c1ccccc1)cc([N+]([O-])=O)c2
(2)InChI: InChI=1/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m0/s1
(3)InChIKey: MIVUDAUOXJDARR-ZDUSSCGKBP
(4)Std. InChI: InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m0/s1
(5)Std. InChIKey: MIVUDAUOXJDARR-ZDUSSCGKSA-N