[(trimethylsilyl)methyl]urea

• ChemBase ID: 137041
• Molecular Formular: C5H14N2OSi
• Molecular Mass: 146.26296
• Monoisotopic Mass: 146.08753961
• SMILES: C[Si](C)(C)CNC(=O)N
• Canonical SMILES: NC(=O)NC[Si](C)(C)C
• InChI: InChI=1S/C5H14N2OSi/c1-9(2,3)4-7-5(6)8/h4H2,1-3H3,(H3,6,7,8)
• InChIKey: HWXJDLBJPSCNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(trimethylsilyl)methyl]urea
• IUPAC Traditional name: (trimethylsilyl)methylurea
• Synonyms: N-[(Trimethylsilyl)methyl]urea; N-[(三甲基硅基)甲基]脲

Database IDs

• CAS Number: 5663-03-6
• EC Number: 227-117-1
• MDL Number: MFCD00011693
• Beilstein Number: 2038869
• PubChem SID: 162231306; 24855398
• PubChem CID: 79744

CALCULATED PROPERTIES

• Acid pKa: 15.557992
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1182
• LogD (pH = 7.4): 1.1182
• Log P: 1.1182
• Molar Refractivity: 33.4106 cm^3
• Polarizability: 15.241183 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CH3)3SiCH2NHCONH2