Ketoprofen EP Impurity G - CAS 5537-71-3
Catalog: |
BB029015 |
Product Name: |
Ketoprofen EP Impurity G |
CAS: |
5537-71-3 |
Synonyms: |
3-[(1RS)-1-cyanoethyl]benzoic acid; Benzoic acid, 3-(1-cyanoethyl)-; m-(1-Cyanoethyl)benzoic acid; 2-(3-Carboxyphenyl)propionitrile; (+/-)-3-(1-Cyanoethyl)benzoic acid; DF 2107Y; NSC 113992 |
Related CAS: | 928063-87-0 (R-isomer) 2740946-50-1 (S-isomer)
|
IUPAC Name: | 3-(1-cyanoethyl)benzoic acid |
Description: | Ketoprofen EP Impurity G is an impurity of Ketoprofen, which is a cyclooxygenase inhibitor used as a nonsteroidal anti-inflammatory agent (NSAIA) with analgesic and antipyretic properties. |
Molecular Weight: | 175.18 |
Molecular Formula: | C10H9NO2 |
Canonical SMILES: | CC(C#N)C1=CC=CC(=C1)C(=O)O |
InChI: | InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13) |
InChI Key: | IRYIYPWRXROPSX-UHFFFAOYSA-N |
Boiling Point: | 355.8±25.0°C at 760 mmHg |
Melting Point: | 146-149°C |
Purity: | ≥95% |
Density: | 1.204±0.06 g/cm3 (Predicted) |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | White to Off-white Solid |
Storage: | Store at -20°C under inert atmosphere |
MDL: | MFCD00002520 |
LogP: | 1.84098 |
GHS Hazard Statement: | H302 (95.35%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P333+P313, P363, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
DE-102018201548-A1 | Electrolytic composition for electrochemical cell for high temperature applications | 20180201 |
WO-2019149812-A1 | Electrolyte composition for electrochemical cell for high-temperature applications | 20180201 |
CN-105037127-A | Preparation method for ketoprofen | 20150707 |
CN-104837948-A | Heat activated pressure sensitive adhesive | 20121211 |
EP-2909279-A1 | Heat activated pressure sensitive adhesive | 20121211 |
PMID | Publication Date | Title | Journal |
21380438 | 20110421 | Probing the enantioselectivity of a diverse group of purified cobalt-centred nitrile hydratases | Organic & biomolecular chemistry |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 175.063328530 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 175.063328530 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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