5-Nitronicotinic Acid - CAS 2047-49-6
Catalog: |
BB015997 |
Product Name: |
5-Nitronicotinic Acid |
CAS: |
2047-49-6 |
Synonyms: |
5-nitro-3-pyridinecarboxylic acid; 5-nitropyridine-3-carboxylic acid |
IUPAC Name: | 5-nitropyridine-3-carboxylic acid |
Description: | An intermediate in the synthesis of nicotinamide with potential anticoccidial activity. |
Molecular Weight: | 168.11 |
Molecular Formula: | C6H4N2O4 |
Canonical SMILES: | C1=C(C=NC=C1[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C6H4N2O4/c9-6(10)4-1-5(8(11)12)3-7-2-4/h1-3H,(H,9,10) |
InChI Key: | TZAGBVHIUUFVCJ-UHFFFAOYSA-N |
Boiling Point: | 369.5 °C at 760 mmHg |
Density: | 1.57 g/cm3 |
LogP: | 1.21120 |
GHS Hazard Statement: | H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, 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-2019246085-A1 | Deuterated ruc-4 | 20180619 |
AU-2019288262-A1 | Deuterated RUC-4 | 20180619 |
EP-3810134-A1 | Deuterated ruc-4 | 20180619 |
CN-112770747-A | Deuterated RUC-4 | 20180619 |
CN-106810512-A | IDH2 mutant inhibitor and application thereof | 20170118 |
Complexity: | 200 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.01710661 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.01710661 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 96 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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