2-Chloro-4-cyanobenzoic Acid - CAS 117738-77-9
Catalog: |
BB004000 |
Product Name: |
2-Chloro-4-cyanobenzoic Acid |
CAS: |
117738-77-9 |
Synonyms: |
2-chloro-4-cyanobenzoic acid; 2-chloro-4-cyanobenzoic acid |
IUPAC Name: | 2-chloro-4-cyanobenzoic acid |
Description: | 2-Chloro-4-cyanobenzoic Acid (CAS# 117738-77-9) is a useful research chemical. |
Molecular Weight: | 181.58 |
Molecular Formula: | C8H4ClNO2 |
Canonical SMILES: | C1=CC(=C(C=C1C#N)Cl)C(=O)O |
InChI: | InChI=1S/C8H4ClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12) |
InChI Key: | VTROYYKGGOPEPS-UHFFFAOYSA-N |
Storage: | Sealed in dry, Room Temperature |
LogP: | 1.90988 |
Publication Number | Title | Priority Date |
WO-2021007477-A1 | Indazoles and azaindazoles as lrrk2 inhibitors | 20190711 |
EP-3334742-A1 | Bace1 inhibitors | 20150812 |
EP-3334742-B1 | Bace1 inhibitors | 20150812 |
JP-2018522915-A | BACE1 inhibitor | 20150812 |
US-10246468-B2 | BACE1 inhibitors | 20150812 |
Complexity: | 233 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.9930561 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.9930561 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 61.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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