4-Chloro-2-(1H-pyrrol-1-yl)benzoic Acid - CAS 55540-34-6
Catalog: |
BB062545 |
Product Name: |
4-Chloro-2-(1H-pyrrol-1-yl)benzoic Acid |
CAS: |
55540-34-6 |
Synonyms: |
4-chloro-2-(1H-pyrrol-1-yl)benzoic acid; 4-chloro-2-pyrrol-1-ylbenzoic acid; 4-chloro-2-(1H-pyrrol-1-yl)benzoicacid |
IUPAC Name: | 4-chloro-2-pyrrol-1-ylbenzoic acid |
Description: | 4-Chloro-2-(1H-pyrrol-1-yl)benzoic Acid can be useful in the preparation and evaluation of carboxydihydroxyalkanoic acids and their γ-lactone prodrugs as ATP-citrate lyase inhibitors. |
Molecular Weight: | 221.6 |
Molecular Formula: | C11H8ClNO2 |
Canonical SMILES: | C1=CN(C=C1)C2=C(C=CC(=C2)Cl)C(=O)O |
InChI: | InChI=1S/C11H8ClNO2/c12-8-3-4-9(11(14)15)10(7-8)13-5-1-2-6-13/h1-7H,(H,14,15) |
InChI Key: | DNBQADMPTHCMLH-UHFFFAOYSA-N |
References: | Gribble, A. D., et al. J. Med. Chem., 41, 3582 (1998). |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 221.0243562 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.0243562 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 42.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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