(E)-But-2-enedioic acid;(E)-2,5-dimethyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-imine

Base Information

• Chemical Name: (E)-But-2-enedioic acid;(E)-2,5-dimethyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-imine
• CAS No.: 181145-52-8
• Molecular Formula: C22H27N5O8S
• Molecular Weight: 521.548
• Mol file: 181145-52-8.mol

Synonyms:181145-52-8;(E)-But-2-enedioic acid;(E)-2,5-dimethyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-imine;2H-Pyrazolo(3,4-c)(2,1)benzothiazepin-4(9H)-one, 2,9-dimethyl-, O-(2-(4-morpholinyl)ethyl)oxime, 10,10-dioxide, (Z)-2-butenedioate (1:1);TYHXTVNIVMCRIX-ZUTPTFRTSA-N;C18H23N5O4S.C4H4O4;LS-128940;C18-H23-N5-O4-S.C4-H4-O4

Chemical Property of (E)-But-2-enedioic acid;(E)-2,5-dimethyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-imine

Chemical Property:

• Vapor Pressure: 5.77E-14mmHg at 25°C
• Boiling Point: 591.5°Cat760mmHg
• Flash Point: 311.5°C
• PSA: 172.24000
• Density: g/cm³
• LogP: 1.45530
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 521.15803401
• Heavy Atom Count: 36
• Complexity: 795

Purity/Quality:

99%min ^*data from raw suppliers

2H-PYRAZOLO(3,4-C)(2,1)BENZOTHIAZEPIN-4(9H)-ONE, 2,9-DIMETHYL-, O-(2-(4-MORPHOLINYL)ETHYL)OXIME, 10,10-DIOXIDE, (Z)-2-BUTENEDIOATE (1:1) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C2C(=NOCCN3CCOCC3)C4=CC=CC=C4N(S(=O)(=O)C2=N1)C.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: CN1C=C2/C(=N/OCCN3CCOCC3)/C4=CC=CC=C4N(S(=O)(=O)C2=N1)C.C(=C/C(=O)O)\C(=O)O