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Arginine N-acetylasparaginate

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Name

Arginine N-acetylasparaginate

EINECS 224-969-6
CAS No. 4584-43-4 Density N/A
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C12H24N6O6 Boiling Point 409.1 °C at 760 mmHg
Molecular Weight 348.36 Flash Point 201.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4584-43-4 (N2-acetyl-L-asparagine, compound with L-arginine (1:1)) Hazard Symbols N/A
Synonyms

N2-Acetyl-L-asparagine, compound with L-arginine (1:1);(2S)-2-acetamido-3-carbamoyl-propanoic acid; (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;N2-acetyl-L-asparagine - N5-(diaminomethylidene)-L-ornithine (1:1);

 

Arginine N-acetylasparaginate Specification

The Arginine N-acetylasparaginate, with the CAS registry number 10199-50-5, is also known as N2-acetyl-L-asparagine, compound with L-arginine (1:1). It belongs to the product categories of Pyridine. Its EINECS number is 224-969-6. This chemical's molecular formula is C12H24N6O6 and molecular weight is 348.36. What's more, its systematic name is N2-acetyl-L-asparagine - N5-(diaminomethylidene)-L-ornithine (1:1). 

Physical properties of Arginine N-acetylasparaginate are: (1)ACD/LogP: -1.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.79; (4)ACD/LogD (pH 7.4): -4.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48.38 Å2; (13)Flash Point: 201.2 °C; (14)Enthalpy of Vaporization: 72.55 kJ/mol; (15)Boiling Point: 409.1 °C at 760 mmHg; (16)Vapour Pressure: 7.7E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)N)C.O=C(O)[C@@H](N)CCC/N=C(\N)N
(2)InChI: InChI=1/C6H14N4O2.C6H10N2O4/c7-4(5(11)12)2-1-3-10-6(8)9;1-3(9)8-4(6(11)12)2-5(7)10/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t2*4-/m00/s1
(3)InChIKey: XARGBTOLHDUTCP-RZVRUWJTBL

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