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60942-23-6

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Basic Information
CAS No.: 60942-23-6
Name: 7-BUTYLXANTHINE
Molecular Structure:
Molecular Structure of 60942-23-6 (7-BUTYLXANTHINE)
Formula: C9H12N4O2
Molecular Weight: 208.22
Synonyms: 7-Butylxanthine;7-Butyl-3,7-dihydro-purine-2,6-dione;
Density: 1.49 g/cm3
PSA: 83.54000
LogP: 0.21300
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Specification

The 1H-Purine-2,6-dione,7-butyl-3,7-dihydro-, with the CAS registry number 60942-23-6, is also known as 7-Butylxanthine. This chemical's molecular formula is C9H12N4O2 and molecular weight is 208.22. What's more, its systematic name is 7-butyl-3,7-dihydro-1H-purine-2,6-dione.

Physical properties of 1H-Purine-2,6-dione,7-butyl-3,7-dihydro- are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 2.02; (6)ACD/BCF (pH 7.4): 1.95; (7)ACD/KOC (pH 5.5): 57.52; (8)ACD/KOC (pH 7.4): 55.66; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.44 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 53.55 cm3; (15)Molar Volume: 139 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.49 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1ncn(c1C(=O)N2)CCCC
(2)Std. InChI: InChI=1S/C9H12N4O2/c1-2-3-4-13-5-10-7-6(13)8(14)12-9(15)11-7/h5H,2-4H2,1H3,(H2,11,12,14,15)
(3)Std. InChIKey: GKPZQTMJNRWTNK-UHFFFAOYSA-N