Isoquinoline-1-carboxylic acid - CAS 486-73-7
Catalog: |
BB026576 |
Product Name: |
Isoquinoline-1-carboxylic acid |
CAS: |
486-73-7 |
Synonyms: |
isoquinoline-1-carboxylic acid |
IUPAC Name: | isoquinoline-1-carboxylic acid |
Description: | Isoquinoline-1-carboxylic acid (CAS# 486-73-7) is a useful research chemical. |
Molecular Weight: | 173.17 |
Molecular Formula: | C10H7NO2 |
Canonical SMILES: | C1=CC=C2C(=C1)C=CN=C2C(=O)O |
InChI: | InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) |
InChI Key: | XAAKCCMYRKZRAK-UHFFFAOYSA-N |
Boiling Point: | 405.6 °C at 760 mmHg |
Density: | 1.339 g/cm3 |
MDL: | MFCD00006901 |
LogP: | 1.93300 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113072498-A | Derivative based on isoquinoline structure and preparation method and application thereof | 20210331 |
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WO-2021191359-A1 | Monoacylglycerol lipase modulators | 20200326 |
PMID | Publication Date | Title | Journal |
21189019 | 20110127 | Identifying chelators for metalloprotein inhibitors using a fragment-based approach | Journal of medicinal chemistry |
21201647 | 20080830 | Tetra-ethyl-ammonium tricarbonyl-chlorido(isoquinoline-1-carboxyl-ato-κN,O)technetate(I) | Acta crystallographica. Section E, Structure reports online |
14658917 | 20031215 | Synthesis, characterization, and hydrolytic behavior of mixed-ligand diorganotin esters, [R2Sn(O2CR')OSO2Me]2 (R=n-Pr, n-Bu; R'=C9H6N-2, 4-OMe-C9H5N-2, C9H6N-1) | Inorganic chemistry |
12466602 | 20021201 | Cobalt(II) and nickel(II) complexes of isoquinoline-1-carboxylate | Acta crystallographica. Section C, Crystal structure communications |
11932518 | 20020401 | Bis(isoquinoline-1-carboxylato-kappa2O,N)(1,10-phenanthroline-kappa2N,N')zinc(II) dimethylformamide sesquisolvate | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.047678466 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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