1,3,3-trimethylurea

• ChemBase ID: 303046
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: CNC(=O)N(C)C
• Canonical SMILES: CNC(=O)N(C)C
• InChI: InChI=1S/C4H10N2O/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
• InChIKey: COSWCAGTKRUTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylurea
• IUPAC Traditional name: urea, trimethyl-
• Synonyms: Trimethylurea; 三甲基脲

Database IDs

• CAS Number: 632-14-4
• EC Number: 211-169-7
• MDL Number: MFCD00014868

CALCULATED PROPERTIES

• Acid pKa: 15.967776
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6928057
• LogD (pH = 7.4): -0.69280565
• Log P: -0.69280565
• Molar Refractivity: 27.8327 cm^3
• Polarizability: 10.468231 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid/semi-solid mass
• Melting Point: 74-75°C

Safety Information

• Storage Warning: Hygroscopic
• Safety Statements: 37-45
• TSCA Listed: 否