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Name |
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]- |
EINECS | N/A |
CAS No. | 3736-08-1 | Density | 1.26 g/cm3 |
PSA | 73.85000 | LogP | 1.04540 |
Solubility | N/A | Melting Point |
N/A |
Formula | C18H23N5O2 | Boiling Point | 563.8 °C at 760 mmHg |
Molecular Weight | 341.413 | Flash Point | 294.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Theophylline,7-[2-[(a-methylphenethyl)amino]ethyl]-(6CI,7CI,8CI);1,3-Dimethyl-7-[2-(1-methyl-2-phenylethylamino)ethyl]xanthine;7-[2-(1-Methyl-2-phenylethylamino)ethyl]theophylline;7-[2-(a-Methylphenethylamino)ethyl]theophylline;Amfetyline;Amphetaminoethyltheophylline;Captagon;Fenethylene;Fenethylline;Fenetyllin;Fenetylline;Homburg 814;Phenethylline;Theophyllineethylamphetamine; |
Article Data | 2 |
The 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]- is an organic compound with the formula C18H23N5O2. The IUPAC name of this chemical is 1,3-Dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione. With the CAS registry number 3736-08-1, it is also named as 3,7-Dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]-1H-purine-2,6-dione. Besides, its molecular weight is 341.413.
The physical properties of 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]- are: (1)ACD/LogP: 1.91; (2)ACD/LogD (pH 5.5): -1.12; (3)ACD/LogD (pH 7.4): -0.01; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 3.14; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 61.68 Å2; (12)Index of Refraction: 1.635; (13)Molar Refractivity: 96.97 cm3; (14)Molar Volume: 270.5 cm3; (15)Polarizability: 38.44×10-24 cm3; (16)Surface Tension: 48.9 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 294.8 °C; (19)Enthalpy of Vaporization: 84.72 kJ/mol; (20)Boiling Point: 563.8 °C at 760 mmHg; (21)Vapour Pressure: 9.8E-13 mmHg at 25 °C.
Uses of 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]-: it can be used to produce 5-(1,3-Dimethylureido)-3-[2-(1-methyl-2-phenylethylamino)-ethyl]-ethyl-3H-imidazol-4-carbonsaeure at temperature of 60 - 70 °C. It will need reagent 1 N aq. NaOH. The yield is about 51%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)CCNC(C)Cc3ccccc3)C
(2)InChI: InChI=1/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
(3)InChIKey: NMCHYWGKBADVMK-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
(5)Std. InChIKey: NMCHYWGKBADVMK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 89mg/kg (89mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
mouse | LD50 | oral | 347mg/kg (347mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
mouse | LD50 | subcutaneous | 80mg/kg (80mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
rat | LD50 | intraperitoneal | 57mg/kg (57mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
rat | LD50 | oral | 100mg/kg (100mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
rat | LD50 | subcutaneous | 196mg/kg (196mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. |