Home > Compound List > Compound details
126939-27-3 molecular structure
click picture or here to close

2-hydroxy-2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one

ChemBase ID: 170687
Molecular Formular: C19H21NO2S
Molecular Mass: 327.44054
Monoisotopic Mass: 327.12929992
SMILES and InChIs

SMILES:
c12c(C(c3c(C(=O)C1)scc3)(C1CCN(CC1)C)O)cccc2
Canonical SMILES:
CN1CCC(CC1)C1(O)c2ccccc2CC(=O)c2c1ccs2
InChI:
InChI=1S/C19H21NO2S/c1-20-9-6-14(7-10-20)19(22)15-5-3-2-4-13(15)12-17(21)18-16(19)8-11-23-18/h2-5,8,11,14,22H,6-7,9-10,12H2,1H3
InChIKey:
LZPRFURMCOCGDP-UHFFFAOYSA-N

Cite this record

CBID:170687 http://www.chembase.cn/molecule-170687.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
IUPAC Traditional name
2-hydroxy-2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
Synonyms
4,9-Dihydro-4-hydroxy-4-(1-methyl-4-piperidinyl)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one
(+/-)-4,9-Dihydro-4-hydroxy-4-(1-methyl-4-piperidinyl)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one
4-Hydroxy Ketotifen
CAS Number
126939-27-3
PubChem SID
164226597
PubChem CID
12274855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H943680 external link Add to cart
PubChem 12274855 external link
Data Source Data ID Price
TRC
H943680 external link Add to cart Please log in.
Data Source Data ID
PubChem 12274855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.071338  H Acceptors
H Donor LogD (pH = 5.5) 0.41099474 
LogD (pH = 7.4) 2.1168752  Log P 2.5942152 
Molar Refractivity 93.473 cm3 Polarizability 35.886814 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H943680 external link
Ketotifen (K315100) impurity. Also, an intermediate in the synthesis of the 2-bromo derivative of Ketotifen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dunn, J.P., et al.: J. Med. Chem., 24, 1097 (1981)
  • • O’Duffy, J.D., et al.: Drugs, 27, 373 (1981)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle