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114991-16-1 molecular structure
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11-amino-3-[2-(methylamino)ethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

ChemBase ID: 166379
Molecular Formular: C15H15N3O2
Molecular Mass: 269.2985
Monoisotopic Mass: 269.11642674
SMILES and InChIs

SMILES:
c1c2c3c(cc1N)c(=O)n(c(=O)c3ccc2)CCNC
Canonical SMILES:
CNCCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3
InChI:
InChI=1S/C15H15N3O2/c1-17-5-6-18-14(19)11-4-2-3-9-7-10(16)8-12(13(9)11)15(18)20/h2-4,7-8,17H,5-6,16H2,1H3
InChIKey:
JFLYCGLQHZUVQZ-UHFFFAOYSA-N

Cite this record

CBID:166379 http://www.chembase.cn/molecule-166379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-amino-3-[2-(methylamino)ethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
IUPAC Traditional name
11-amino-3-[2-(methylamino)ethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Synonyms
5-Amino-2-[2-(methylamino)ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione
N'-Desmethyl Amonafide
CAS Number
114991-16-1
PubChem SID
162260512
PubChem CID
46781149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290725 external link Add to cart
PubChem 46781149 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46781149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4716775  LogD (pH = 7.4) -1.4399269 
Log P 0.71324646  Molar Refractivity 78.0865 cm3
Polarizability 29.821568 Å3 Polar Surface Area 75.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290725 external link
A metabolite of Amonafide.

REFERENCES

REFERENCES

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  • • Felder, T.B., et al.: Drug Metab. Dispos., 15, 773 (1987)
  • • Frei, E., et al.: Cancer Res., 48, 6417 (1987)
  • • Liu, Y., et al.: Bioorg. Med. Chem., 14, 2935 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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