hydrate sodium 4-(4-chlorophenyl)-4-hydroxybut-2-enoate

• ChemBase ID: 155762
• Molecular Formular: C10H10ClNaO4
• Molecular Mass: 252.62677
• Monoisotopic Mass: 252.01653076
• SMILES: c1cc(ccc1C(/C=C/C(=O)O[Na])O)Cl.O
• Canonical SMILES: [Na]OC(=O)/C=C/C(c1ccc(cc1)Cl)O.O
• InChI: InChI=1S/C10H9ClO3.Na.H2O/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;;/h1-6,9,12H,(H,13,14);;1H2/q;+1;/p-1
• InChIKey: NZFKWKOBJBRWMV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate sodium 4-(4-chlorophenyl)-4-hydroxybut-2-enoate
• IUPAC Traditional name: hydrate sodium 4-(4-chlorophenyl)-4-hydroxybut-2-enoate
• Synonyms: γ-p-Chlorophenyl-trans-4-hydroxycrotonate sodium salt hydrate; 4-(4-Chlorophenyl)-4-hydroxy-2-butenoic acid sodium salt hydrate; NCS-356 sodium salt hydrate

Database IDs

• CAS Number: 430440-66-7
• PubChem SID: 162249900; 24278586
• PubChem CID: 16219744

CALCULATED PROPERTIES

• Acid pKa: 14.005352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0097
• LogD (pH = 7.4): 3.0096998
• Log P: 3.0097
• Molar Refractivity: 52.8996 cm^3
• Polarizability: 22.395952 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥10 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): C10H8ClO3Na · xH2O

DETAILS

Sigma Aldrich - N4034

Biochem/physiol Actions
γ-Hydroxybutyrate (GHB) receptor agonist.