Isonicotinoyl chloride hydrochloride - CAS 39178-35-3
Catalog: |
BB023865 |
Product Name: |
Isonicotinoyl chloride hydrochloride |
CAS: |
39178-35-3 |
Synonyms: |
pyridine-4-carbonyl chloride;hydrochloride |
IUPAC Name: | pyridine-4-carbonyl chloride;hydrochloride |
Description: | Isonicotinoyl chloride hydrochloride (CAS# 39178-35-3) is a heterocyclic building block used for the synthesis of various pharmaceutical and biologically active compounds. It can be used for the preparation of Tetrahydropyrroloquinolinone type dual inhibitors of Aromatase/Aldosterone Synthase, as a novel stagey for breast cancer patients with the risk of cardiovascular diseases. |
Molecular Weight: | 178.02 |
Molecular Formula: | C6H4ClNO · HCl |
Canonical SMILES: | C1=CN=CC=C1C(=O)Cl.Cl |
InChI: | InChI=1S/C6H4ClNO.ClH/c7-6(9)5-1-3-8-4-2-5;/h1-4H;1H |
InChI Key: | BNTRVUUJBGBGLZ-UHFFFAOYSA-N |
Boiling Point: | 252.9 °C at 760 mmHg |
Melting Point: | 153-161 °C |
Purity: | > 95.0 % (T) |
Density: | 1.297 g/cm3 |
Appearance: | Almost white to beige crystalline powder |
MDL: | MFCD00012830 |
LogP: | 2.26260 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318 (85.11%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
Precautionary Statement: | P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113429349-A | Preparation method of heterogeneous catalytic 2-trifluoromethyl substituted benzimidazole compound | 20210720 |
CN-113461732-A | 3, 3-diaryl acrylate/amide compounds containing triaryl phosphonium salt and preparation method and application thereof | 20210512 |
CN-112358487-A | Lappaconitine derivative and preparation method and application thereof | 20201116 |
JP-2021006572-A | Aminonaphthoquinone compounds, and pharmaceutical compositions for blocking the ubiquitination-proteasome system in disease | 20201005 |
CN-113321595-A | Metadiamide compound and application thereof | 20200228 |
PMID | Publication Date | Title | Journal |
21588232 | 20100703 | Methyl 4-isonicotinamido-benzoate monohydrate | Acta crystallographica. Section E, Structure reports online |
15500318 | 20041101 | Interwoven 2-D coordination network prepared from the molecular host tris(isonicotinoyl)cyclotriguaiacylene and silver(I) cobalt(III) bis(dicarbollide) | Inorganic chemistry |
Complexity: | 110 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.9748192 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.9748192 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 30 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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