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2166-33-8 molecular structure
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(7S,9S)-7-{[(2R,4S,5R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy}-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

ChemBase ID: 160721
Molecular Formular: C26H27IO11
Molecular Mass: 642.39045
Monoisotopic Mass: 642.05980968
SMILES and InChIs

SMILES:
c1cccc2c1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O[C@@H]1OC([C@@H]([C@H](C1I)O)O)C)(C(CO)O)O)O
Canonical SMILES:
OCC([C@@]1(O)C[C@H](O[C@@H]2OC(C)[C@@H]([C@H](C2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)O
InChI:
InChI=1S/C26H27IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13-14,18-19,24-25,28-30,33-36H,6-8H2,1H3/t9?,13-,14?,18?,19-,24+,25-,26-/m0/s1
InChIKey:
HDWHFQYNYXMYTJ-PPUCWGMASA-N

Cite this record

CBID:160721 http://www.chembase.cn/molecule-160721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S,9S)-7-{[(2R,4S,5R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy}-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
IUPAC Traditional name
(7S,9S)-7-{[(2R,4S,5R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy}-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Synonyms
6-(4-Methoxyphenyl)-3(2H)-pyridazinone
6-(p-Methoxyphenyl)-3(2H)-pyridazinone
p-Anisylpyridazone
CAS Number
2166-33-8
PubChem SID
162254856
PubChem CID
71313446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A674050 external link Add to cart
PubChem 71313446 external link
Data Source Data ID Price
TRC
A674050 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.460742  H Acceptors 11 
H Donor LogD (pH = 5.5) 2.032319 
LogD (pH = 7.4) 2.0286343  Log P 2.0323663 
Molar Refractivity 140.0082 cm3 Polarizability 54.8856 Å3
Polar Surface Area 194.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White to Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A674050 external link
An Intermediate for the synthesis of the drug Gabazine, as well as several analgesic pharmaceuticals.

REFERENCES

REFERENCES

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  • • Pitarch, L., et al.: Eur. J. Med. Chem., 9, 644 (1974)
  • • Sumakanth, M., et al.: J. Pharm. Res., 6, 166 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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