methylurea

• ChemBase ID: 103407
• Molecular Formular: C2H6N2O
• Molecular Mass: 74.08184
• Monoisotopic Mass: 74.04801282
• SMILES: CNC(=O)N
• Canonical SMILES: CNC(=O)N
• InChI: InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
• InChIKey: XGEGHDBEHXKFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylurea
• IUPAC Traditional name: methylurea
• Synonyms: 1-methylurea; N-Methylurea; N-METHYLUREA; N-甲脲

Database IDs

• CAS Number: 598-50-5
• EC Number: 209-935-0
• MDL Number: MFCD00007950
• Beilstein Number: 878189
• PubChem SID: 24897281; 24885088; 162090379
• PubChem CID: 11719

CALCULATED PROPERTIES

• Acid pKa: 15.684243
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1401578
• LogD (pH = 7.4): -1.1401578
• Log P: -1.1401578
• Molar Refractivity: 18.0393 cm^3
• Polarizability: 6.8260646 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~93 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YT7175000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~97%; ≥97.0% (NT); 95+%; 97%
• Grade: purum
• Linear Formula: CH3NHCONH2

DETAILS

MP Biomedicals - 02151684

Purity: ~97%

Sigma Aldrich - M86804

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M86804.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.