1,1-dimethylurea

• ChemBase ID: 107301
• Molecular Formular: C3H8N2O
• Molecular Mass: 88.10842
• Monoisotopic Mass: 88.06366289
• SMILES: CN(C)C(=O)N
• Canonical SMILES: CN(C(=O)N)C
• InChI: InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
• InChIKey: YBBLOADPFWKNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 598-94-7
• EC Number: 209-957-0
• MDL Number: MFCD00007959
• Beilstein Number: 1740666
• PubChem SID: 162093192; 24855807
• PubChem CID: 11737

CALCULATED PROPERTIES

• Acid pKa: 16.302582
• H Acceptors: 1
• H Donor: 1
• 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: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 183°C; 178-183 °C(lit.); 178-183°C
• Density: 1.255
• Hydrophobicity(logP): -1.868

Safety Information

• RTECS: YS9867985
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-36-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 95%; 98%; 99%
• Grade: PRACTICAL
• Linear Formula: (CH3)2NCONH2

DETAILS

MP Biomedicals - 05203275

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 261394

Packaging
25, 100 g in poly bottle