Teloxantrone
Basic information
- CAS
91441-48-4- Standard SMILES
CNCCN=c1ccc2c3c1c(O)c1c(O)ccc(=O)c1c3[nH]n2CCNCCO- InChIKey
XASBSYHEEHVCSJ-UHFFFAOYSA-N- Molecular formula
- C21H25N5O4
- Average molar mass
- 411.5 g/mol
- Monoisotopic mass
- 411.1906543
Overview
See also: Teloxantrone (annotation moved to).
Names & identifiers
- Preferred name
- Teloxantrone
- IUPAC
- 6,8-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-[2-(methylamino)ethylimino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,4,6,8,11,13(16)-hexaen-3-one
- English name
- Teloxantrone
- Molecular formula
- C21H25N5O4
- Molecular weight
- 411.45
Names & synonyms
Teloxantrone91441-48-4MoxantrazoleCI-937Teloxantrone [INN]PD-113309DUP-937CI93796521WL61BCI 937; Moxantrazole; PD 113309PD1133096,8-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-[2-(methylamino)ethylimino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,4,6,8,11,13(16)-hexaen-3-one
Show more names
Teloxanthrone7,10-Dihydroxy-2-[2-[(2-hydroxyethyl)amino]ethyl]-5-[[2-(methylamino)ethyl]amino]anthra[1,9-cd]pyrazol-6(2H)-oneDibenz[cd,g]indazol-6(2H)-one, 7,10-dihydroxy-2-[2-[(2-hydroxyethyl)amino]ethyl]-5-[[2-(methylamino)ethyl]amino]-
Anthra(1,9-cd)pyrazol-6(2H)-one, 7,10-dihydroxy-2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-(methylamino)ethyl)amino)-7,10-dihydroxy-2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-(methylamino)ethyl)amino)dibenzo[cd,g]indazol-6(2H)-oneBRN 4725134TeloxantronaUNII-96521WL61B91441-48-4 (free base)7,10-Dihydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}dibenzo[cd,g]indazol-6(2H)-oneNeuro_000194
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 997
Physicochemical properties
- Boiling point
- 762.5 · 762.5±60.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 7.41 · 7.41±0.20(Predicted)
- FDA UNII
- 96521 WL61B · 96521WL61B
Chemistry & industry
Applications
UsesAntineoplastic.
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Related reactions
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Compound notes
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