107767-55-5
1-(5-HYDROXY-5-METHYLHEXYL)-3-METHYLXANTHINE
Name1-(5-HYDROXY-5-METHYLHEXYL)-3-METHYLXANTHINE
1Identification
【Name】
1-(5-HYDROXY-5-METHYLHEXYL)-3-METHYLXANTHINE
【CAS】
【MDL】
MFCD00884660
【English Synonyms】
【Formula】
C13 H20 N4 O3
【MolWeight】
280.326
【Inchi】
InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)
【InChIKey】
InChIKey=NWXULHNEYYFVMF-UHFFFAOYSA-N
【SMILES】
CC(C)(CCCCn1c(=O)c2c(nc[nH]2)n(c1=O)C)O
【MOL File】
1-(5-HYDROXY-5-METHY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(5-HYDROXY-5-METHYLHEXYL)-3-METHYLXANTHINE.cml