19824-91-0
1H-1,4-DIAZEPINE-1-ETHANOL, HEXAHYDRO-4-(3-(3-CHLORO-10H-PYRIDO(3,2-B) (1,4)BENZOTHIAZIN-10-YL)PROPYL)-, DIHYDROCHLORIDE
Name1H-1,4-DIAZEPINE-1-ETHANOL, HEXAHYDRO-4-(3-(3-CHLORO-10H-PYRIDO(3,2-B) (1,4)BENZOTHIAZIN-10-YL)PROPYL)-, DIHYDROCHLORIDE
FormulaC22 H29 Cl N4 O S . 2 Cl H
1Identification
【Name】
1H-1,4-DIAZEPINE-1-ETHANOL, HEXAHYDRO-4-(3-(3-CHLORO-10H-PYRIDO(3,2-B) (1,4)BENZOTHIAZIN-10-YL)PROPYL)-, DIHYDROCHLORIDE
【CAS】
【MDL】
MFCD01745986
【English Synonyms】
【Formula】
C22 H29 Cl N4 O S . 2 Cl H
【MolWeight】
505.939
【Inchi】
InChI=1S/C22H29ClN4OS.2ClH/c23-18-16-21-22(24-17-18)27(19-6-1-2-7-20(19)29-21)13-5-12-25-8-3-10-26(14-15-28)11-4-9-25;;/h1-2,6-7,16-17,28H,3-5,8-15H2;2*1H
【InChIKey】
InChIKey=ZGRQVXCUCBRNRB-UHFFFAOYSA-N
【SMILES】
c1ccc2c(c1)N(c3c(cc(cn3)Cl)S2)CCCN4CCCN(CCC4)CCO.Cl.Cl
【MOL File】
1H-1,4-DIAZEPINE-1-E….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1H-1,4-DIAZEPINE-1-ETHANOL, HEXAHYDRO-4-(3-(3-CHLORO-10H-PYRIDO(3,2-B) (1,4)BENZOTHIAZIN-10-YL)PROPYL)-, DIHYDROCHLORIDE.cml