73747-32-7
8-(CYCLOPENTYLMETHYL)CAFFEINE
Name8-(CYCLOPENTYLMETHYL)CAFFEINE
1Identification
【Name】
8-(CYCLOPENTYLMETHYL)CAFFEINE
【CAS】
【MDL】
MFCD01737640
【English Synonyms】
【Formula】
C14 H20 N4 O2
【MolWeight】
276.338
【Inchi】
InChI=1S/C14H20N4O2/c1-16-10(8-9-6-4-5-7-9)15-12-11(16)13(19)18(3)14(20)17(12)2/h9H,4-8H2,1-3H3
【InChIKey】
InChIKey=SULCDSJHCRJOLW-UHFFFAOYSA-N
【SMILES】
Cn1c(nc2c1c(=O)n(c(=O)n2C)C)CC3CCCC3
【MOL File】
8-(CYCLOPENTYLMETHYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:6
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
8-(CYCLOPENTYLMETHYL)CAFFEINE.cml