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CAS No.: | 2072-71-1 |
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Name: | S-CARBAMYL-L-CYSTEINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C4H8N2O3S |
Molecular Weight: | 164.185 |
Synonyms: | Cysteine,carbamate (ester), L- (8CI);L-Cysteine, carbamate (ester) (9CI);Carbamicacid, thio-, S-ester with L-cysteine (8CI);3-Carbamylthioalanine;L-S-Carbamoylcysteine;NSC 102498;S-Carbamoyl-L-cysteine;S-Carbamoylcysteine;S-Carbamyl-L-cysteine; |
EINECS: | 218-195-8 |
Density: | 1.52 g/cm3 |
Melting Point: | 164 °C (dec.)(lit.) |
Boiling Point: | 384.2°C at 760 mmHg |
Flash Point: | 186.2°C |
PSA: | 131.71000 |
LogP: | 0.61080 |
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This chemical is called L-Cysteine, S-(aminocarbonyl)-, and it can also be named as Alanine, 3-thiocarbamoyl-, L-. With the molecular formula of C4H8N2O3S, its molecular weight is 164.18. The CAS registry number of this chemical is 2072-71-1. Additionally, its product category is Glycinescaffold.
Other characteristics of the L-Cysteine, S-(aminocarbonyl)- can be summarised as followings: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -2.91; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 75.15 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 37.2 cm3; (15)Molar Volume: 108 cm3; (16)Polarizability: 14.74×10-24cm3; (17)Surface Tension: 81.2 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 186.2 °C; (20)Enthalpy of Vaporization: 69.48 kJ/mol; (21)Boiling Point: 384.2 °C at 760 mmHg; (22)Vapour Pressure: 5.72E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@@H](N)CSC(=O)N
2.InChI: InChI=1/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
3.InChIKey: YOAUVDYBDJTJJP-REOHCLBHBG
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1070mg/kg (1070mg/kg) | "Progress in Chemotherapy, Proceedings of the 8th International Congress on Chemotherapy, Athens, Greece, 1973," Daikos, G.K. ed., Athens, Greece, Hellenic Soc. for Chemotherapy, 1974Vol. 3, Pg. 771, 1974. | |
rat | LD50 | intraperitoneal | 925mg/kg (925mg/kg) | "Progress in Chemotherapy, Proceedings of the 8th International Congress on Chemotherapy, Athens, Greece, 1973," Daikos, G.K. ed., Athens, Greece, Hellenic Soc. for Chemotherapy, 1974Vol. 3, Pg. 771, 1974. |