2-Acetylamino-isonicotinic acid - CAS 54221-95-3
Catalog: |
BB028562 |
Product Name: |
2-Acetylamino-isonicotinic acid |
CAS: |
54221-95-3 |
Synonyms: |
2-acetamidopyridine-4-carboxylic acid |
IUPAC Name: | 2-acetamidopyridine-4-carboxylic acid |
Description: | 2-Acetylamino-isonicotinic acid (CAS# 54221-95-3) is a reactant in the preparation of nicotinic acid analogues as potent-hypoxia inducible factor (HIF)-1α inhibitors. |
Molecular Weight: | 180.16 |
Molecular Formula: | C8H8N2O3 |
Canonical SMILES: | CC(=O)NC1=NC=CC(=C1)C(=O)O |
InChI: | InChI=1S/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11) |
InChI Key: | VNQIEKXUBYBTPS-UHFFFAOYSA-N |
Boiling Point: | 585.3 °C at 760 mmHg |
Melting Point: | 286-290 °C |
Purity: | 97 % |
Density: | 1.404 g/cm3 |
MDL: | MFCD00233713 |
LogP: | 0.81120 |
GHS Hazard Statement: | H302 (100%): 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 |
CN-112047928-A | Isonicotinamide AChE-GSK3 double inhibitor and preparation method and application thereof | 20200914 |
EP-3782997-A1 | Fused pyrimidine compounds and pharmaceutical compositions thereof for the treatment of fibrotic diseases | 20190819 |
WO-2020138271-A1 | HETEROCYCLIC DERIVATIVES AS Nav1.7 and Nav1.8 BLOCKERS | 20181226 |
TW-202038950-A | Heterocyclic derivatives as nav1.7 and nav1.8 blockers | 20181226 |
CN-113164461-A | Heterocyclic derivatives as Nav1.7 and Nav1.8 blockers | 20181226 |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.05349212 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.05349212 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 79.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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