HuagongsheHuagongshe Chemistry Print Report · For research reference only
gamma-Oxo-1-pyrenebutyric acid
γ-oxo-1-pyrenebutyric acid · LABOTEST-BB LT00112354 · y-Oxo-1-pyrenebutyric acid · γ-Oxopyrene-1-butyric acid · γ-Oxopyrene-1-butanoic acid · 1-Pyrenebutanoic acid, γ-oxo- · GAMMA-OXO-1-PYRENEBUTYRIC ACID · gamma-oxopyrene-1-butyric acid
Identifiers & Physical Properties
| CAS No. | 7499-60-7 |
|---|---|
| Molecular formula | C20H14O3 |
| Average molar mass | 302.3 g/mol |
| Monoisotopic mass | 302.09429431 g/mol |
| SMILES | O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 |
| InChIKey | AAJQTWWVKREOQP-UHFFFAOYSA-N |
| PubChem CID | 82011 |
| ChEMBL | CHEMBL265698 |
| EC No. | 231-354-6 |
| DTXSID | DTXSID20225950 |
Chemical & Physical Properties
| XLogP | 4.1 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 485 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 184 °C (dec.)(lit.) |
| Boiling point | 383.36°C (rough estimate) |
| Density | 1.2559 (rough estimate) |
| Refractive index | 1.4618 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 4.53±0.17(Predicted) |
| Appearance | White to yellow Solid |
| InChI | 1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23) |
| InChIKey | AAJQTWWVKREOQP-UHFFFAOYSA-N |
| SMILES | OC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 |
| FDA UNII | VFV295N6ES |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
| Target organs | Respiratory system |
| Hazard symbols | Xn |
| Risk statements (R) | 20/21/22-36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Water hazard class (WGK) | 3 |
| Risk statements (R) | 20/21/22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
Applications & Uses
Uses
Labelled y-Oxo-1-pyrenebutanoic Acid is used for fluorescent detection of serum albumins and trypsin molecules in fluorescent spectroscopy. Also used in the discovery of inhibitors of the protein-protein interaction between the HIV-1 proteins and normal cell proteins.