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: [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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 131733-92-1
• PubChem SID: 162092167
• PubChem CID: 23714994

CALCULATED PROPERTIES

• Acid pKa: 4.647623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2521237
• LogD (pH = 7.4): -0.5253691
• Log P: 2.1606767
• Molar Refractivity: 71.9815 cm^3
• Polarizability: 23.18645 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158741

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

REFERENCES

• Hechler, V.D., et al., J. Neurochem. , 49 : 1025, (1991).
• Schmidt, C., et al., Eur. J. Pharmacol. , 203 : 393, (1991).