CAS No.33965-42-3,N-Acetyl-L-citrulline Suppliers

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Basic Information

Molecular Structure:
CAS No.:	33965-42-3
Name:	N-Acetyl-L-citrulline
Article Data:	5

Formula:	C₈H₁₅N₃O₄
Molecular Weight:	217.225
Synonyms:	Ornithine,N2-acetyl-N5-carbamoyl-, L- (8CI);a-N-Acetylcitrulline;Na-Acetyl-L-citrulline;
EINECS:	1312995-182-4
Density:	1.269 g/cm³
Boiling Point:	531.4 °C at 760 mmHg
Flash Point:	275.2 °C
PSA:	121.52000
LogP:	0.50630

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Specification

The N-Acetyl-L-citrulline is an organic compound with the formula C₈H₁₅N₃O₄. The systematic name of this chemical is N~2~-acetyl-N~5~-carbamoyl-L-ornithine. With the CAS registry number 33965-42-3, it is also named as (2S)-2-(Acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid.

Physical properties about N-Acetyl-L-citrulline are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 70.16 Å²; (10)Index of Refraction: 1.512; (11)Molar Refractivity: 51.41 cm³; (12)Molar Volume: 171.1 cm³; (13)Polarizability: 20.38×10^-24cm³; (14)Surface Tension: 54.3 dyne/cm; (15)Density: 1.269 g/cm³; (16)Flash Point: 275.2 °C; (17)Enthalpy of Vaporization: 88.27 kJ/mol; (18)Boiling Point: 531.4 °C at 760 mmHg; (19)Vapour Pressure: 1.04E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)C)CCCNC(=O)N
(2)InChI: InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
(3)InChIKey: WMQMIOYQXNRROC-LURJTMIEBM
(4)Std. InChI: InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
(5)Std. InChIKey: WMQMIOYQXNRROC-LURJTMIESA-N