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

• ChemBase ID: 57949
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: [nH]1c(=O)c(n[nH]c1=O)C
• Canonical SMILES: Cc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
• InChIKey: XZWMZFQOHTWGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-azathymine
• Synonyms: 6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione; 6-Aza-2,4-dihydroxy-5-methyl-pyrimidine; 6-Azathymine; 6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione; 6-Aza-2,4-dihydorxy-5-methyl-pyrimidine; 6-AZATHYMINE; 6-氮杂胸腺嘧啶

Database IDs

• CAS Number: 932-53-6
• EC Number: 213-253-9
• MDL Number: MFCD00006457
• Beilstein Number: 126863
• Merck Index: 14903
• PubChem SID: 162062712
• PubChem CID: 70269

CALCULATED PROPERTIES

• Acid pKa: 7.851568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8665778
• LogD (pH = 7.4): -0.994325
• Log P: -0.86467206
• Molar Refractivity: 28.5116 cm^3
• Polarizability: 10.691607 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: XY8050000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02100842

Crystalline