102367-56-6
7-((4,4-DIMETHYL-4H-1,3-BENZOTHIAZIN-2-YL)METHYL)THEOPHYLLINE
Name7-((4,4-DIMETHYL-4H-1,3-BENZOTHIAZIN-2-YL)METHYL)THEOPHYLLINE
1Identification
【Name】
7-((4,4-DIMETHYL-4H-1,3-BENZOTHIAZIN-2-YL)METHYL)THEOPHYLLINE
【CAS】
【MDL】
MFCD01682293
【English Synonyms】
【Formula】
C18 H19 N5 O2 S
【MolWeight】
369.447
【Inchi】
InChI=1S/C18H19N5O2S/c1-18(2)11-7-5-6-8-12(11)26-13(20-18)9-23-10-19-15-14(23)16(24)22(4)17(25)21(15)3/h5-8,10H,9H2,1-4H3
【InChIKey】
InChIKey=JVIWJZINHSAZGE-UHFFFAOYSA-N
【SMILES】
CC1(c2ccccc2SC(=N1)Cn3cnc4c3c(=O)n(c(=O)n4C)C)C
【MOL File】
7-((4,4-DIMETHYL-4H-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:7
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
7-((4,4-DIMETHYL-4H-1,3-BENZOTHIAZIN-2-YL)METHYL)THEOPHYLLINE.cml