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

• ChemBase ID: 155763
• Molecular Formular: C13H15NaO4
• Molecular Mass: 258.24557
• Monoisotopic Mass: 258.08680324
• SMILES: c1ccc2c(c1)CCC/C(=C\C(=O)[O-])/C2O.O.[Na+]
• Canonical SMILES: [O-]C(=O)/C=C/1\CCCc2c(C1O)cccc2.O.[Na+]
• InChI: InChI=1S/C13H14O3.Na.H2O/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);;1H2/q;+1;/p-1
• InChIKey: FCHWTCFJPQOCCJ-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 hydrate
• IUPAC Traditional name: sodium 2-{5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene}acetate hydrate
• Synonyms: 5,7,8,9-Tetrahydro-5-hydroxy-6H-benzocyclohepten-6-ylidene acetic acid monosodium salt hydrate; NCS-382 hydrate

Database IDs

• MDL Number: MFCD11046018
• PubChem SID: 162249901; 24278588
• PubChem CID: 23702960

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

Physical Property

• Solubility: H2O: soluble22 mg/mL
• Apperance: white to off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H13O3Na · xH2O

DETAILS

Sigma Aldrich - N4159

Biochem/physiol Actions
γ-Hydroxybutyrate (GHB) receptor antagonist; anti-convulsant.