CAS No.1072-93-1,GOITRINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1072-93-1
Name:	GOITRINE
Article Data:	10

Formula:	C₅H₇NOS
Molecular Weight:	129.18
Synonyms:	2-Oxazolidinethione,5-ethenyl-, (R)-;2-Oxazolidinethione, 5-vinyl-, (R)- (8CI);(+)-5-Vinyl-2-oxazolidinethione;(R)-5-Vinyloxazolidine-2-thione;(R)-Goitrin;Ba 51-090278;epi-Goitrin;Epigoitrin;
EINECS:	236-145-3
Density:	1.198 g/cm³
Melting Point:	50oC
Boiling Point:	150.599 °C at 760 mmHg
Flash Point:	44.881 °C
Safety:	24/25
PSA:	53.35000
LogP:	0.77450

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Standards and Recommendations

Purity of (R)-5-VINYL-2-OXAZOLIDINETHIONE (1072-93-1): > 98%,99% by HPLC

Specification

The IUPAC name of (R)-5-Vinyl-2-oxazolidinethione is (5R)-5-ethenyl-1,3-oxazolidine-2-thione. With the CAS registry number 1072-93-1, it is also named as Epigoitrin. The product's classification code is Reproductive Effect. In addition, its molecular formula is C₅H₇NOS and molecular weight is 129.18.

The other characteristics of (R)-5-Vinyl-2-oxazolidinethione can be summarized as: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 1.15; (7)ACD/KOC (pH 5.5): 38.36; (8)ACD/KOC (pH 7.4): 38.36; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.56 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 35.39 cm³; (15)Molar Volume: 107.8 cm³; (16)Polarizability: 14.03×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 44.9 °C; (20)Enthalpy of Vaporization: 38.75 kJ/mol; (21)Boiling Point: 150.6 °C at 760 mmHg; (22)Vapour Pressure: 3.81 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: S=C1O[C@H](\C=C)CN1
(2)InChI: InChI=1/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
(3)InChIKey: UZQVYLOFLQICCT-SCSAIBSYBJ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	1260mg/kg (1260mg/kg)		Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 483, 1969.