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2036-13-7

Basic Information
CAS No.: 2036-13-7
Name: 6-Cyanopurine
Article Data: 7
Molecular Structure:
Molecular Structure of 2036-13-7 (6-Cyanopurine)
Formula: C6H3N5
Molecular Weight: 145.123
Synonyms: 1H-Purine-6-carbonitrile(9CI);Purine-6-carbonitrile (6CI,7CI,8CI);9H-Purine-6-carbonitrile;NSC 21625;
EINECS: 218-005-3
Density: 1.56 g/cm3
Melting Point: 186-189 °C(lit.)
Boiling Point: 529.5 °C at 760 mmHg
Flash Point: 161.9 °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36
PSA: 78.25000
LogP: 0.22458
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Specification

The CAS register number of 9H-Purine-6-carbonitrile is 2036-13-7. It also can be called as 1H-Purine-6-carbonitrile and the IUPAC name about this chemical is 7H-purine-6-carbonitrile. The molecular formula about this chemical is C6H3N5 and the molecular weight is 145.12. It belongs to the following product categories, such as Pyrimidine; Pyridines, Pyrimidines, Purines and Pteredines and so on. This chemical is stable under normal temperature and pressure. If you want to store this chemical, please keep it in a cool, dry place.

Physical properties about 9H-Purine-6-carbonitrile are: (1)ACD/LogP: -0.93; (2)ACD/LogD (pH 5.5): -0.96; (3)ACD/LogD (pH 7.4): -1.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.02; (7)ACD/KOC (pH 7.4): 1.44; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)Polar Surface Area: 67.39Å2; (11)Index of Refraction: 1.71; (12)Molar Refractivity: 36.19 cm3; (13)Molar Volume: 92.6 cm3; (14)Polarizability: 14.34x10-24cm3; (15)Surface Tension: 119 dyne/cm; (16)Enthalpy of Vaporization: 80.46 kJ/mol; (17)Boiling Point: 529.5 °C at 760 mmHg; (18)Vapour Pressure: 2.69E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-cyano-9-(tetrahydropyran-2-yl)purine. This reaction will need reagent Dowex 50X8 (H+), H2O and solvent methanol. The reaction time is 1 hour(s) at heating. The yield is about 95%.

Uses of 9H-Purine-6-carbonitrile: it can be used to produce 6-cyano-7,8-dihydropurine at ambient temperature. This reaction will need reagent sodium cyanoborohydride, aq. HCl with reaction time of 1.5 hours. The yield is about 74%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ncnc2ncnc12
(2)InChI: InChI=1/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)
(3)InChIKey: NHYQQYMSESLQDX-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)
(5)Std. InChIKey: NHYQQYMSESLQDX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 parenteral 80mg/kg (80mg/kg)   Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.