5H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-one, 6,7-dihydro- supplier

Name
1,2,3,5-TETRAHYDRO-8-THIA-5,7-DIAZA-CYCLOPENTA[A]INDENE-4-ONE
EINECS
CAS No. 14346-25-9
Article Data18
CAS DataBase
Density 1.7 g/cm³
Solubility
Melting Point 242-244℃
Formula C₉H₈N₂OS
Boiling Point 479.5 °C at 760 mmHg
Molecular Weight 192.241
Flash Point 243.8 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ol,6,7-dihydro- (7CI,8CI);ICX 56290675;NSC 612490;
PSA 73.99000
LogP 1.47330

5H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-one, 6,7-dihydro- Specification

This chemical is called 5H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-one, 6,7-dihydro-, and its systematic name is 3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one. With the molecular formula of C₉H₈N₂OS, its molecular weight is 192.24. The CAS registry number of this chemical is 14346-25-9.

Other characteristics of the 5H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-one, 6,7-dihydro- can be summarised as followings: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.18; (6)ACD/BCF (pH 7.4): 9.18; (7)ACD/KOC (pH 5.5): 170.1; (8)ACD/KOC (pH 7.4): 170.1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 60.91 Å²; (13)Index of Refraction: 1.864; (14)Molar Refractivity: 51.14 cm³; (15)Molar Volume: 113 cm³; (16)Polarizability: 20.27×10^-24cm³; (17)Surface Tension: 74.4 dyne/cm; (18)Density: 1.7 g/cm³; (19)Flash Point: 243.8 °C; (20)Enthalpy of Vaporization: 74.39 kJ/mol; (21)Boiling Point: 479.5 °C at 760 mmHg; (22)Vapour Pressure: 2.34E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C1c2c3c(sc2/N=C\N1)CCC3
2.InChI: InChI=1/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
3.InChIKey: MZAZSAHKQBGEMA-UHFFFAOYAP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	1gm/kg (1000mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 420, 1984.

Product Name

1,2,3,5-TETRAHYDRO-8-THIA-5,7-DIAZA-CYCLOPENTA[A]INDENE-4-ONE

5H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-one, 6,7-dihydro- Specification

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