Home > Compound List > Compound details
131733-92-1 molecular structure
click picture or here to close

sodium 2-{5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene}acetate

ChemBase ID: 105091
Molecular Formular: C13H13NaO3
Molecular Mass: 240.23029
Monoisotopic Mass: 240.07623856
SMILES and InChIs

SMILES:
[Na+].OC1/C(=C\C(=O)[O-])/CCCc2ccccc12
Canonical SMILES:
[O-]C(=O)/C=C\1/CCCc2c(C1O)cccc2.[Na+]
InChI:
InChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1
InChIKey:
BTWDZCORIHHOPO-UHFFFAOYSA-M

Cite this record

CBID:105091 http://www.chembase.cn/molecule-105091.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-{5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene}acetate
IUPAC Traditional name
potassium 2-{5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene}acetate
Synonyms
NCS 382
6,7,8,9-TETRAHYDRO-5(H)-BENZOCYCLOHEPTENE-5-OL-4-YLIDENE ACETIC ACID SODIUM SALT
CAS Number
131733-92-1
PubChem SID
162092167
PubChem CID
23714994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158741 external link Add to cart Please log in.
Data Source Data ID
PubChem 23714994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.647623  H Acceptors
H Donor LogD (pH = 5.5) 1.2521237 
LogD (pH = 7.4) -0.5253691  Log P 2.1606767 
Molar Refractivity 71.9815 cm3 Polarizability 23.18645 Å3
Polar Surface Area 60.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158741 external link
Sodium Salt
Purity: 98%
Antagonist for γ-hydroxybutyrate (GHB) which blocks sedative and catalytic effects.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hechler, V.D., et al., J. Neurochem. , 49 : 1025, (1991).
  • • Schmidt, C., et al., Eur. J. Pharmacol. , 203 : 393, (1991).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle