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L-Aspartic acid,N-(aminocarbonyl)-

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Name

L-Aspartic acid,N-(aminocarbonyl)-

EINECS 236-134-3
CAS No. 13184-27-5 Density 1.596 g/cm3
Solubility Melting Point
Formula C5H8N2O5 Boiling Point 366.4 °C at 760 mmHg
Molecular Weight 176.1274 Flash Point 175.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 13184-27-5 (L-Aspartic acid,N-(aminocarbonyl)-) Hazard Symbols
Synonyms

Asparticacid, N-carbamoyl-, L- (6CI,8CI);Carbamoylaspartic acid;Carbamylasparticacid;L-Ureidosuccinic acid;N-Carbamoyl-(S)-aspartic acid;N-Carbamoyl-L-aspartic acid;N-Carbamoylaspartic acid;N-Carbamylaspartic acid;NSC 14983;

 

L-Aspartic acid,N-(aminocarbonyl)- Specification

The L-Aspartic acid,N-(aminocarbonyl)-, with the CAS registry number 13184-27-5, is also known as Aspartic acid, N-carbamoyl-. This chemical's classification code is Drug / Therapeutic Agent and its EINECS registry number is 236-134-3. This chemical's molecular formula is C5H8N2O5. Its IUPAC name is called (2S)-2-(carbamoylamino)butanedioic acid.

Physical properties of L-Aspartic acid,N-(aminocarbonyl)-: (1)ACD/LogP: -1.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.4; (4)ACD/LogD (pH 7.4): -5.97; (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: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 35.46 cm3; (14)Molar Volume: 110.3 cm3; (15)Surface Tension: 84.1 dyne/cm; (16)Density: 1.596 g/cm3; (17)Flash Point: 175.4 °C; (18)Enthalpy of Vaporization: 67.31 kJ/mol; (19)Boiling Point: 366.4 °C at 760 mmHg; (20)Vapour Pressure: 2.27E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(C(=O)O)NC(=O)N)C(=O)O
(2)Isomeric SMILES: C([C@@H](C(=O)O)NC(=O)N)C(=O)O
(3)InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
(4)InChIKey: HLKXYZVTANABHZ-REOHCLBHSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(4), Pg. 32, 1990.

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