4-Bromo-5-pyrimidinecarboxylic Acid - CAS 1522059-70-6
Catalog: |
BB072737 |
Product Name: |
4-Bromo-5-pyrimidinecarboxylic Acid |
CAS: |
1522059-70-6 |
Synonyms: |
4-Bromo-5-pyrimidinecarboxylicacid; 4-Bromo-5-pyrimidinecarboxylic acid; 4-Bromopyrimidine-5-carboxylic acid |
IUPAC Name: | 4-bromopyrimidine-5-carboxylic acid |
Molecular Weight: | 203 |
Molecular Formula: | C5H3BrN2O2 |
Canonical SMILES: | C1=C(C(=NC=N1)Br)C(=O)O |
InChI: | InChI=1S/C5H3BrN2O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2H,(H,9,10) |
InChI Key: | PPDMVPWXPJWDGG-UHFFFAOYSA-N |
References: | Cai, Hui. et al., Faming Zhuanli Shenqing. 31 pp. (2018). |
Complexity: | 142 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.93779 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.93779 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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