CAS No.2072-71-1,S-CARBAMYL-L-CYSTEINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2072-71-1
Name:	S-CARBAMYL-L-CYSTEINE
Article Data:	2

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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Specification

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.