2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 34844
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: [nH]1c(=O)[nH]ncc1=O
• Canonical SMILES: O=c1cn[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
• InChIKey: SSPYSWLZOPCOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: azauracil
• Synonyms: 1,2,4-Triazine-3,5(2H,4H)-dione; 1,2,4-Triazine-3,5(2H,4H)-dione; 6-AU; 6-Azauracil; 2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione; 1,2,4-Triazine-3,5-dione; 3,5-Dihydroxy-1,2,4-triazine; 6-Aza-2,4-dihydroxypyrimidine; 6-AZAURACIL; 6-氮尿嘧啶

Database IDs

• CAS Number: 461-89-2
• EC Number: 207-318-0
• MDL Number: MFCD00006456
• Beilstein Number: 116472
• PubChem SID: 24890584; 160998151
• PubChem CID: 68037

CALCULATED PROPERTIES

• Acid pKa: 7.895501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83377635
• LogD (pH = 7.4): -0.9507676
• Log P: -0.83205444
• Molar Refractivity: 24.0219 cm^3
• Polarizability: 8.899972 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-275 °C(lit.); 274-282°C; 275-278 °C
• Hydrophobicity(logP): -0.843

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• RTECS: XY7700000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; ≥98.0% (NT); 95%; 98%
• Empirical Formula (Hill Notation): C3H3N3O2

DETAILS

MP Biomedicals - 02100848

Crystalline

MP Biomedicals - 05215096

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A1757

包装
5 g in poly bottle
Application
6-Azauracil (6-AU) is used as a growth inhibitor of various microorganisms via depletion of intracellular GTP and UTP nucleotide pools.