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146032-79-3 molecular structure
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N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide

ChemBase ID: 154713
Molecular Formular: C22H20ClN3O4S
Molecular Mass: 457.9299
Monoisotopic Mass: 457.08630482
SMILES and InChIs

SMILES:
c1ccc2c(c1)CN(c1cc(ccc1O2)Cl)C(=O)NNC(=O)CCSCc1ccco1
Canonical SMILES:
O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCSCc1ccco1
InChI:
InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
InChIKey:
CQBVTZDISUKDSX-UHFFFAOYSA-N

Cite this record

CBID:154713 http://www.chembase.cn/molecule-154713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide
6-chloro-N'-{3-[(furan-2-ylmethyl)sulfanyl]propanoyl}-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbohydrazide
IUPAC Traditional name
N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide
6-chloro-N'-{3-[(furan-2-ylmethyl)sulfanyl]propanoyl}-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbohydrazide
Synonyms
8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide
SC-51322
8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic Acid 2-[3-[(2-Furanylmethyl) thio]-1-oxopropyl]hydrazide
8-Chloro-2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]-dibenz(Z)[b,f][1,4]oxazepine-10(11H)-carboxylic acid hydrazide
SC-51322
CAS Number
146032-79-3
MDL Number
MFCD00916246
PubChem SID
162248851
PubChem CID
9933831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9933831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.282872  H Acceptors
H Donor LogD (pH = 5.5) 3.5907006 
LogD (pH = 7.4) 3.5857618  Log P 3.590764 
Molar Refractivity 119.4676 cm3 Polarizability 45.945087 Å3
Polar Surface Area 83.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
DMSO: ≥10 mg/mL expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
Off-White Solid expand Show data source
white to off-white powder expand Show data source
Melting Point
112-114°C expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C22H20ClN3O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - PZ0132 external link
Biochem/physiol Actions
SC-51322 is a selective EP1 prostanoid receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Toronto Research Chemicals - S199880 external link
A selective E-prostanoid receptor subtype 1 (EP1) receptor antagonist which shows antihypertensive effects.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Guan, Y. et al.: J. Clin. Invest., 117, 2496 (2007)
  • • Piazuelo, E. et al.: Prostagland. Other Lipid Mediator, 81, 150 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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