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Thiazolidine, 2-phenyl-

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Name

Thiazolidine, 2-phenyl-

EINECS N/A
CAS No. 4569-82-8 Density 1.113 g/cm3
PSA 37.33000 LogP 2.35040
Solubility N/A Melting Point 110-112 °C
Formula C9H11N Boiling Point 300.1 °C at 760 mmHg
Molecular Weight 165.259 Flash Point 135.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4569-82-8 (2-PHENYL-1,3-THIAZOLANE) Hazard Symbols IrritantXi
Synonyms

2-Phenylthiazolidine;

Article Data 11

Thiazolidine, 2-phenyl- Specification

The Thiazolidine, 2-phenyl-, with the CAS registry number of 4569-82-8, is also known as 2-Phenylthiazolidine. This chemical's molecular formula is C9H11NS and molecular weight is 165.26. What's more, its IUPAC name is 2-Phenyl-1, 3-thiazolidine. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Thiazolidine, 2-phenyl- are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.88; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 45.49; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.54 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 49.78 cm3; (15)Molar Volume: 148.4 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Density: 1.113 g/cm3; (18)Flash Point: 135.3 °C; (19)Enthalpy of Vaporization: 54.01 kJ/mol; (20)Boiling Point: 300.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00115 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S2C(c1ccccc1)NCC2
(2) InChI: InChI=1/C9H11NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9-10H,6-7H2
(3) InChIKey: NXOMVTLTYYYYPC-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 149, 1978.

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