2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 123286
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: C1(=S)NC(=O)CC(=O)N1
• Canonical SMILES: O=C1CC(=O)NC(=S)N1
• InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
• InChIKey: RVBUGGBMJDPOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: thiobarbituric acid
• Synonyms: 2-thioxodihydropyrimidine-4,6(1H,5H)-dione; 4,6-Dihydroxy-2-mercaptopyrimidine; 4,6-Dihydroxypyrimidine-2-thiol; TBA; 2-Thiobarbituric acid; 2-thioxodihydropyrimidine-4,6(1H,5H)-dione; Thiobarbituric acid; 4,6-Dihydroxy-2-mercaptopyrimidine; 2-Thiobarbituric acid; 2-Mercaptopyrimidine-4,6-dione; 4,6-Dihydroxy-2-mercaptopyrimidine; 4,6-二氧-2-巯基嘧啶; 4,6-二羟基-2-巯基嘧啶; 2-硫代巴比妥酸; 4,6-二羟基-2-巯基嘧啶

Database IDs

• CAS Number: 504-17-6
• EC Number: 207-985-8
• MDL Number: MFCD00006674
• Beilstein Number: 120663
• PubChem SID: 24900285; 162217639; 24889103
• PubChem CID: 2723628
• CHEMBL: 584805
• Wikipedia Title: Thiobarbituric_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3122478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5916965
• LogD (pH = 7.4): -3.2084112
• Log P: -0.3811735
• Molar Refractivity: 33.9657 cm^3
• Polarizability: 13.296542 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 245 °C (dec.)(lit.); 245°C

Safety Information

• RTECS: CQ7700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98%; ≥98.0% (S); 98%
• Grade: purum
• Ignition Residue: ≤0.1%
• Empirical Formula (Hill Notation): C4H4N2O2S

DETAILS

Sigma Aldrich - T5500

Application
用于定量测定脂多糖、卡拉胶和唾液酸；用于检测脂质氢过氧化物和脂肪氧化
包装
25, 100, 250, 500 g in poly bottle