3-sec-Butyl-6-methyluracil - CAS 6589-36-2
Catalog: |
BB062056 |
Product Name: |
3-sec-Butyl-6-methyluracil |
CAS: |
6589-36-2 |
Synonyms: |
NSC 310276; 3-sec-butyl-6-methyl-Uracil; 6-Methyl-3-(1-methylpropyl)-2,4(1H,3H)-pyrimidinedione |
IUPAC Name: | 3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione |
Description: | 3-sec-Butyl-6-methyluracil is a general reagent used in the synthesis of tri.tetracyclic isoindolinones. Also used in the preparation of pesticides and herbicides. |
Molecular Weight: | 182.22 |
Molecular Formula: | C9H14N2O2 |
Canonical SMILES: | CCC(C)N1C(=O)C=C(NC1=O)C |
InChI: | InChI=1S/C9H14N2O2/c1-4-7(3)11-8(12)5-6(2)10-9(11)13/h5,7H,4H2,1-3H3,(H,10,13) |
InChI Key: | JXSCGNUFPLOCLH-UHFFFAOYSA-N |
Melting Point: | 115-118°C |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | 4°C |
References: | Zhang, W. et al. Tetrahedron Lett., 40, 7591 (1999); Adrian, N. et al. A[[. Env. Microb., 56, 292 (1990). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 271 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.105527694 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.105527694 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 49.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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