1,3-Dimethylbarbituric acid - CAS 769-42-6
Catalog: |
BB035764 |
Product Name: |
1,3-Dimethylbarbituric acid |
CAS: |
769-42-6 |
Synonyms: |
1,3-dimethyl-1,3-diazinane-2,4,6-trione |
IUPAC Name: | 1,3-dimethyl-1,3-diazinane-2,4,6-trione |
Description: | 1,3-Dimethyl Barbituric acid is a derivative of Barbituric acid. Barbituric acid is mainly used as as a central nervous system depressant. |
Molecular Weight: | 156.14 |
Molecular Formula: | C6H8N2O3 |
Canonical SMILES: | CN1C(=O)CC(=O)N(C1=O)C |
InChI: | InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3 |
InChI Key: | VVSASNKOFCZVES-UHFFFAOYSA-N |
Boiling Point: | 228.1 °C at 760 mmHg |
Melting Point: | 122-124 °C |
Flash Point: | 95.3°C |
Purity: | 98% |
Density: | 1.322 g/cm3 |
Appearance: | White to off-white solid |
MDL: | MFCD00006675 |
LogP: | -0.69730 |
Refractive Index: | 1.511 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
22899180 | 20120924 | Self-assembled Pd6 open cage with triimidazole walls and the use of its confined nanospace for catalytic Knoevenagel- and Diels-Alder reactions in aqueous medium | Chemistry (Weinheim an der Bergstrasse, Germany) |
22195677 | 20120120 | Organocatalytic Michael-Knoevenagel-hetero-Diels-Alder reactions: an efficient asymmetric one-pot strategy to isochromene pyrimidinedione derivatives | Organic letters |
21279439 | 20110801 | New one-pot synthesis of spiro[furo[2,3-d]pyrimidine-6,5'-pyrimidine]pentaones and their sulfur analogues | Molecular diversity |
21486204 | 20110501 | Synthesis and DPPH radical scavenging activity of 5-arylidene-N,N-dimethylbarbiturates | Medicinal chemistry (Shariqah (United Arab Emirates)) |
21428413 | 20110414 | Experimental and computational thermochemical study of barbituric acids: structure-energy relationship in 1,3-dimethylbarbituric acid | The journal of physical chemistry. A |
Complexity: | 214 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.05349212 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.05349212 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 57.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.8 |
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