1,3-Dibenzylurea - CAS 1466-67-7
Catalog: |
BB068179 |
Product Name: |
1,3-Dibenzylurea |
CAS: |
1466-67-7 |
Synonyms: |
Lacosamide Impurity C; 1,3-Dibenzyl-urea; N,N'-Bis(phenylmethyl)urea |
IUPAC Name: | 1,3-dibenzylurea |
Description: | 1,3-Dibenzylurea is used in microwave assisted synthesis, molecular docking and HIV-1 gp 120 CD4 binding inhibition studies of symmetrical N,N'-disubstituted urea/thiourea. |
Molecular Weight: | 240.3 |
Molecular Formula: | C15H16N2O |
Canonical SMILES: | C1=CC=C(C=C1)CNC(=O)NCC2=CC=CC=C2 |
InChI: | InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) |
InChI Key: | KATOLVAXCGIBLO-UHFFFAOYSA-N |
Melting Point: | 169-170°C |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | 20°C |
References: | Sivan, S. K., et al. Chem. Sci. Trans., 3, 1418 (2014). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 |
Signal Word: | Warning |
Complexity: | 219 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 240.126263138 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 240.126263138 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 41.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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