3-Methyl-7-propylxanthine supplier

Name
3-Methyl-7-propylxanthine
EINECS
CAS No. 55242-64-3
Article Data3
CAS DataBase
Density 1.44 g/cm³
Solubility
Melting Point 104-109 °C
Formula C₉H₁₂N₄O₂
Boiling Point
Molecular Weight 208.22
Flash Point
Transport Information
Appearance
Safety
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Methyl-7-n-propylxanthine;1H-Purine-2,6-dione,3,7-dihydro-3-methyl-7-propyl-;3-Methyl-7-propyl-2,6-dihydroxypurine;3-Methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione;
PSA 72.68000
LogP -0.16670

3-Methyl-7-propylxanthine Specification

The 3-Methyl-7-propylxanthine, with the CAS registry number 55242-64-3, is also known as 3-Methyl-7-propyl-2,6-dihydroxypurine. It belongs to the product categories of Pyridines, Pyrimidines, Purines and Pteredines; Purine; Alkaloids; Alkaloids (Others); Biochemistry. This chemical's molecular formula is C₉H₁₂N₄O₂ and molecular weight is 208.22. What's more, its systematic name is 3-Methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione.

Physical properties of 3-Methyl-7-propylxanthine are: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.07; (6)ACD/BCF (pH 7.4): 1.07; (7)ACD/KOC (pH 5.5): 36.59; (8)ACD/KOC (pH 7.4): 36.48; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.44 Å²; (13)Index of Refraction: 1.675 Molar Refractivity: 54.27 cm³; (14)Molar Volume: 144.3 cm³; (15)Polarizability: 21.51×10^-24cm³; (16)Surface Tension: 56.8 dyne/cm; (17)Density: 1.44 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2)CCC)C
(2)InChI: InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
(3)InChIKey: MHNVSFOURBQRPK-UHFFFAOYSA-N

Product Name

3-Methyl-7-propylxanthine

3-Methyl-7-propylxanthine Specification

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