3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione - CAS 5081-87-8
Catalog: |
BB027226 |
Product Name: |
3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione |
CAS: |
5081-87-8 |
Synonyms: |
3-(2-chloroethyl)-1H-quinazoline-2,4-dione |
IUPAC Name: | 3-(2-chloroethyl)-1H-quinazoline-2,4-dione |
Description: | 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione (CAS# 5081-87-8) is used in preparation of Ketanserin. |
Molecular Weight: | 224.64 |
Molecular Formula: | C10H9ClN2O2 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl |
InChI: | InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15) |
InChI Key: | HWFSVCPXNLEACG-UHFFFAOYSA-N |
Melting Point: | 195-197 °C (lit.) |
Purity: | 95 % |
Density: | 1.358 g/cm3 |
Appearance: | White solid |
MDL: | MFCD00044732 |
LogP: | 0.92860 |
GHS Hazard Statement: | H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112142760-A | Ketanserin intermediate and preparation method of ketanserin | 20201020 |
CN-106866625-B | Preparation method of ketanserin | 20170117 |
EP-3174864-A2 | Vmat inhibitory compounds | 20140731 |
JP-2017523245-A | VMAT inhibitor compounds | 20140731 |
US-2016031852-A1 | Vmat inhibitory compounds | 20140731 |
PMID | Publication Date | Title | Journal |
11262080 | 20010301 | Antimitotic antitumor agents: synthesis, structure-activity relationships, and biological characterization of N-aryl-N'-(2-chloroethyl)ureas as new selective alkylating agents | Journal of medicinal chemistry |
Complexity: | 283 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 224.0352552 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 224.0352552 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 49.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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