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9H-Purine,6-chloro-9-(tetrahydro-2H-pyran-2-yl)-(CAS No. 7306-68-5)

9H-Purine,6-chloro-9-(tetrahydro-2H-pyran-2-yl)- C10H11ClN4O (cas 7306-68-5) Molecular Structure

7306-68-5 Structure

Identification and Related Records

【Name】
9H-Purine,6-chloro-9-(tetrahydro-2H-pyran-2-yl)-
【CAS Registry number】
7306-68-5
【Synonyms】
9H-Purine,6-chloro-9-(tetrahydropyran-2-yl)- (6CI,7CI,8CI)
6-Chloro-9-(tetrahydropyran-2-yl)-9H-purine
6-Chloro-9-(tetrahydropyran-2-yl)purine
6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
9-(Tetrahydropyran-2-yl)-6-chloropurine
【EINECS(EC#)】
230-757-4
【Molecular Formula】
C10H11ClN4O (Products with the same molecular formula)
【Molecular Weight】
238.67
【Inchi】
InChI=1/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2
【MOL File】
7306-68-5.mol

Chemical and Physical Properties

【Density】
1.6 g/cm3
【Boiling Point】
428.3 °C at 760 mmHg
【Flash Point】
428.3 °C at 760 mmHg

Safety and Handling

【Specification】

The 6-Chloro-9-(tetrahydro-2-pyranyl)purine, with the cas registry number 7306-68-5 and EINECS registry number 230-757-4, has the systematic name of 6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine. And the molecular formula of the chemical is C10H11ClN4O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.63; (6)ACD/BCF (pH 7.4): 2.63; (7)ACD/KOC (pH 5.5): 69.55; (8)ACD/KOC (pH 7.4): 69.55; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.83 Å2; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 60.08 cm3; (15)Molar Volume: 148.8 cm3; (16)Polarizability: 23.82×10-24cm3; (17)Surface Tension: 61.9 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 212.8 °C; (20)Enthalpy of Vaporization: 68.34 kJ/mol; (21)Boiling Point: 428.3 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-07 mmHg at 25°C.

Preparation of 6-Chloro-9-(tetrahydro-2-pyranyl)purine: This chemical can be prepared by 6-chloro-7(9)H-purine and 3,4-dihydro-2H-pyran. The reaction will need reagent p-toluenesulfonic acid monohydrate, and the reaction time is 0.5 hours with heating, and the yield is about 78%. 

Uses of 6-Chloro-9-(tetrahydro-2-pyranyl)purine: It can react with bromobenzene to produce 6-anilino-9-(2-tetrahydropyranyl)purine. This reaction will need reagent KNH2, and the menstruum liquid ammonia. The reaction time is 1 hour with temperature of -80°C, and the yield is about 45%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ncnc1n(cnc12)C3OCCCC3
(2)InChI: InChI=1/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2
(3)InChIKey: QSTASPNCKDPSAH-UHFFFAOYAL

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