2-Chloro-1-(1H-pyrrol-3-yl)ethanone - CAS 122450-28-6
Catalog: |
BB062506 |
Product Name: |
2-Chloro-1-(1H-pyrrol-3-yl)ethanone |
CAS: |
122450-28-6 |
Synonyms: |
3-Chloroacetylpyrrole |
IUPAC Name: | 2-chloro-1-(1H-pyrrol-3-yl)ethanone |
Description: | 2-Chloro-1-(1H-pyrrol-3-yl)ethanone is an intermediate for the synthesis of 2-[4-(3-Pyrrolidinyl)1,3-thiazol-2yl]guanidine (P874915), which is a reagent used in biological studies as antiulcer agent. |
Molecular Weight: | 143.57 |
Molecular Formula: | C6H6ClNO |
Canonical SMILES: | C1=CNC=C1C(=O)CCl |
InChI: | InChI=1S/C6H6ClNO/c7-3-6(9)5-1-2-8-4-5/h1-2,4,8H,3H2 |
InChI Key: | HBJZSXDARRKBMC-UHFFFAOYSA-N |
References: | Gupta, S., et al. J. Chem. Info. Comp. Sci, 39, 272 (1999). |
Complexity: | 116 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 143.0137915 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 143.0137915 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 32.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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