5-Bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylic Acid - CAS 30321-94-9
Catalog: |
BB020550 |
Product Name: |
5-Bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylic Acid |
CAS: |
30321-94-9 |
Synonyms: |
5-bromo-2-methylsulfonyl-4-pyrimidinecarboxylic acid; 5-bromo-2-methylsulfonylpyrimidine-4-carboxylic acid |
IUPAC Name: | 5-bromo-2-methylsulfonylpyrimidine-4-carboxylic acid |
Description: | 5-Bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylic Acid (CAS# 30321-94-9) is a useful research chemical. |
Molecular Weight: | 281.08 |
Molecular Formula: | C6H5BrN2O4S |
Canonical SMILES: | CS(=O)(=O)C1=NC=C(C(=N1)C(=O)O)Br |
InChI: | InChI=1S/C6H5BrN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11) |
InChI Key: | UEYGRSDYBWXDKJ-UHFFFAOYSA-N |
Boiling Point: | 525.4 ℃ at 760 mmHg |
Density: | 1.92 g/cm3 |
MDL: | MFCD06742786 |
LogP: | 1.42160 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2017029498-A1 | 2-sulfonylpyrimidines | 20150818 |
KR-20130112858-A | Nitrogen-containing heteroaryl compounds | 20100609 |
Complexity: | 325 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.91534 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.91534 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 106 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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