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1874-58-4

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Basic Information
CAS No.: 1874-58-4
Name: 6-[(phenylmethyl)thio]-1H-purin-2-amine
Article Data: 7
Molecular Structure:
Molecular Structure of 1874-58-4 (6-[(phenylmethyl)thio]-1H-purin-2-amine)
Formula: C12H11 N5 S
Molecular Weight: 257.319
Synonyms: 1H-Purin-2-amine,6-[(phenylmethyl)thio]- (9CI); Purine, 2-amino-6-(benzylthio)- (6CI,7CI,8CI);2-Amino-6-(benzylthio)purine; 6-Benzylthioguanine; NSC 15747
Density: 1.5g/cm3
Melting Point: 210 °C
Boiling Point: 441.7°C at 760 mmHg
Flash Point: 220.9°C
Safety: Poison by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.
PSA: 105.78000
LogP: 2.80860
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Chemistry

IUPAC Name: 6-benzylsulfanyl-7H-purin-2-amine
Synonyms of Benzylthioguanine (CAS NO.1874-58-4): 2-Amino-6-(benzylthio)purine ; 2-Amino-6-benzyl-MP ; 2-Amino-6-benzylmercaptopurine ; 6-((Phenylmethyl)thio)-1H-purin-2-amine ; 6-Benzylthioguanine ; AI3-50232 ; BTG ; Benzythioguanine ; EINECS 217-502-2 ; NSC 15747 ; Purine, 2-amino-6-(benzylthio)- ; SRI 702 ; 1H-Purin-2-amine, 6-((phenylmethyl)thio)- (9CI)
CAS NO: 1874-58-4
Molecular Formula of Benzylthioguanine (CAS NO.1874-58-4): C12H11N5S 
Molecular Weight: 257.3142   
H bond acceptors: 5
H bond donors: 3
Freely Rotating Bonds: 3
Polar Surface Area: 72.14 Å2
Index of Refraction: 1.761
Molar Refractivity: 72.6 cm3
Molar Volume: 176.2 cm3 
Surface Tension: 95.4 dyne/cm
Density of Benzylthioguanine (CAS NO.1874-58-4): 1.46 g/cm3
Flash Point: 340.2 °C
Enthalpy of Vaporization: 94.34 kJ/mol
Boiling Point: 638.8 °C at 760 mmHg
Vapour Pressure: 3.23E-16 mmHg at 25°C
Molecular Structure: 

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 222mg/kg (222mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,

Safety Profile

Poison by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.