4-Acetyl-3,5-dimethyl-2-pyrrolecarboxylic acid - CAS 2386-28-9
Catalog: |
BB018212 |
Product Name: |
4-Acetyl-3,5-dimethyl-2-pyrrolecarboxylic acid |
CAS: |
2386-28-9 |
Synonyms: |
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid |
IUPAC Name: | 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid |
Description: | 4-Acetyl-3,5-dimethyl-2-pyrrolecarboxylic acid (CAS# 2386-28-9) is a useful research chemical. |
Molecular Weight: | 181.19 |
Molecular Formula: | C9H11NO3 |
Canonical SMILES: | CC1=C(NC(=C1C(=O)C)C)C(=O)O |
InChI: | InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13) |
InChI Key: | SQFWNYAZHOVSPA-UHFFFAOYSA-N |
Boiling Point: | 396.7 °C at 760 mmHg |
Density: | 1.255 g/cm3 |
Solubility: | >27.2 [ug/mL] (The mean of the results at pH 7.4) |
Appearance: | Brown powder |
MDL: | MFCD00022374 |
LogP: | 1.53230 |
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 |
EP-3157938-A1 | Hetero functional binding systems | 20140617 |
US-2017115285-A1 | Hetero functional binding systems | 20140617 |
WO-2015192183-A1 | Hetero functional binding systems | 20140617 |
US-10768176-B2 | Hetero functional binding systems | 20140617 |
EP-2642994-A2 | Use of hematopoietic growth factor mimetics | 20101118 |
PMID | Publication Date | Title | Journal |
16143774 | 20050901 | Hydrogen-bonding patterns in six derivatives of 2,4-dimethylpyrrole | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 239 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.07389321 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.07389321 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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Related Functional Groups
Pyrroles
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