3-Methyl-1,1-diphenylurea - CAS 13114-72-2
Catalog: |
BB007261 |
Product Name: |
3-Methyl-1,1-diphenylurea |
CAS: |
13114-72-2 |
Synonyms: |
3-methyl-1,1-diphenylurea |
IUPAC Name: | 3-methyl-1,1-diphenylurea |
Description: | One impurity of Temozolomidee, which is an imidazotetrazine derivative and has been found to be a DNA methylating agent and could be used as an antineoplastic. |
Molecular Weight: | 226.27 |
Molecular Formula: | C14H14N2O |
Canonical SMILES: | CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2 |
InChI: | InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17) |
InChI Key: | IMFYAZJNDOZIFV-UHFFFAOYSA-N |
Boiling Point: | 412.9 ℃ at 760 mmHg |
Melting Point: | 169-172 ℃ |
Purity: | 98.0 % (GC) |
Density: | 1.151 g/cm3 |
Solubility: | less than 1 mg/mL at 70 °F |
Appearance: | Light blue solid (slightly) |
MDL: | MFCD00043722 |
LogP: | 3.55500 |
GHS Hazard Statement: | H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P280, P305+P351+P338, and P337+P313 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21967622 | 20111115 | Noninvasive detection of concealed explosives: depth profiling through opaque plastics by time-resolved Raman spectroscopy | Analytical chemistry |
17567286 | 20070701 | Development of a quantitative LC-MS/MS method for the analysis of common propellant powder stabilizers in gunshot residue | Journal of forensic sciences |
Complexity: | 225 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 226.110613074 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.110613074 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 32.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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