sodium 5-(butan-2-yl)-5-ethyl-6-oxo-2-sulfanylidene-1,2,5,6-tetrahydropyrimidin-4-olate

• ChemBase ID: 153556
• Molecular Formular: C10H15N2NaO2S
• Molecular Mass: 250.29307
• Monoisotopic Mass: 250.07519301
• SMILES: CCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]
• Canonical SMILES: CCC(C1(CC)C(=O)NC(=S)N=C1[O-])C.[Na+]
• InChI: InChI=1S/C10H16N2O2S.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
• InChIKey: SLZHLQUFNFXTHB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(butan-2-yl)-5-ethyl-6-oxo-2-sulfanylidene-1,2,5,6-tetrahydropyrimidin-4-olate
• IUPAC Traditional name: sodium 5-ethyl-6-oxo-5-(sec-butyl)-2-sulfanylidene-1H-pyrimidin-4-olate
• Synonyms: Thiobutabarbital sodium salt hydrate; Inactin® hydrate

Database IDs

• EC Number: 213-425-3
• MDL Number: MFCD00214068
• PubChem SID: 162247695; 24899957
• PubChem CID: 23702153

CALCULATED PROPERTIES

• Acid pKa: 6.445769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6594312
• LogD (pH = 7.4): 1.6882112
• Log P: 2.706053
• Molar Refractivity: 72.2648 cm^3
• Polarizability: 24.142736 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble (storage of solutions for more than 8 hours at 4°C is not recommended.)
• Apperance: light yellow powder

Safety Information

• RTECS: CQ2278000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: USDEA Schedule III; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H15N2NaO2S · xH2O

DETAILS

Sigma Aldrich - T133

Biochem/physiol Actions
Inactin is a long-lasting rodent anesthetic with minimal effects on cardiovascular tone and renal output.
Legal Information
Inactin is a registered trademark of Research Biochemicals International