1,3-dimethylurea

• ChemBase ID: 104946
• Molecular Formular: C3H8N2O
• Molecular Mass: 88.10842
• Monoisotopic Mass: 88.06366289
• SMILES: CNC(=O)NC
• Canonical SMILES: CNC(=O)NC
• InChI: InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
• InChIKey: MGJKQDOBUOMPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylurea
• IUPAC Traditional name: dimethylurea
• Synonyms: N,N′-Dimethylurea; Dimethylurea; N,N'-Dimethylurea; 1,3-DIMETHYLUREA; 1,3-Dimethylurea; N,N'-Dimethylurea; 1,3-二甲基脲; N,N′-二甲基脲; N,N'-二甲基脲

Database IDs

• CAS Number: 96-31-1
• EC Number: 202-498-7
• MDL Number: MFCD00008286
• Beilstein Number: 1740672
• PubChem SID: 24849449; 24865230; 162092016; 24862568
• PubChem CID: 7293
• Chemspider ID: 7021
• KEGG ID: C16364
• MeSH Name: 1,3-dimethylurea
• Wikipedia Title: Dimethylurea

CALCULATED PROPERTIES

• Acid pKa: 15.62473
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.91648173
• LogD (pH = 7.4): -0.91648173
• Log P: -0.91648173
• Molar Refractivity: 22.936 cm^3
• Polarizability: 8.642821 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 765 g L^-1 in water
• Apperance: Colorless, waxy crystals
• Melting Point: 100-104°C; 101-104 °C(lit.); 102-107 °C; 103-106 °C; 106 °C; 377.5
• Boiling Point: 262 °C; 268-270 °C(lit.); 268-270°C dec.; 269.05°C (542.2K)
• Flash Point: > 157 °C (method not stated); 157 °C; 157°C(314°F); 314.6 °F
• Auto Ignition Point: 400 °C (DIN 51794)
• Density: 1.14 g/cm^3 at 20 °C; 1.140; 1.142 g mL^-1
• Vapor Pressure: 6 hPa at 115 °C
• Odor: Odorless
• Std enthalpy of combustion: -2.0145–-2.0089 MJ mol^-1
• Std enthalpy of formation: -312.1–-312.1 kJ mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YS9868000
• German water hazard class: 1
• Risk Statements: r22, r24/25
• TSCA Listed: 是
• LD50: 4 g kg^-1 (oral, rat)
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: ~98%; ≥95.0% (HPLC); ≥99% (from N); 98%; 99%
• Grade: PESTANAL®, analytical standard; technical
• Description: (sym.)
• Linear Formula: (CH3NH)2CO

DETAILS

MP Biomedicals - 02157847

Purity: 98%

Sigma Aldrich - 40410

Packaging
1 kg in poly bottle
50 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 40410.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 15450

Packaging
1 kg in poly bottle

Sigma Aldrich - 36574

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH