gamma-Oxo-1-pyrenebutyric acid

HCID 82011CAS 7499-60-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N
Molecular formula: C20H14O3
Average molar mass: 302.3 g/mol
Monoisotopic mass: 302.09429431

Names & identifiers

Preferred name: gamma-Oxo-1-pyrenebutyric acid
IUPAC: 4-oxo-4-pyren-1-ylbutanoic acid
English name: 4-Oxo-4-pyren-1-yl-butyric acid
Molecular formula: C20H14O3
Molecular weight: 302.32

Names & synonyms

7499-60-7gamma-Oxo-1-pyrenebutyric acidgamma-Oxopyrene-1-butyric acidDTXSID20225950RefChem:1085706DTXCID50148441231-354-64-Oxo-4-pyren-1-yl-butyric acid4-oxo-4-(pyren-1-yl)butanoic acid4-oxo-4-pyren-1-ylbutanoic acidMFCD000103691-Pyrenebutanoic acid, .gamma.-oxo-

Show more names

γ-oxo-1-pyrenebutyric acidγ-Oxo-1-pyrenebutyric acidLABOTEST-BB LT00112354γ-Oxopyrene-1-butyric acidγ-Oxopyrene-1-butanoic acid1-Pyrenebutanoic acid, γ-oxo-

NSC4076284-oxo-4-pyren-1-yl-butanoic acid1-Pyrenebutyric acid, .gamma.-oxo-NSC-407628MLS0007571924-oxo-4-pyrenylbutanoic acidy-Oxo-1-pyrenebutyric acidEINECS 231-354-6

Database identifiers

CAS: 7499-60-7
PubChem CID: 82011
DTXSID: DTXSID20225950
ChEMBL: CHEMBL265698
UNII: VFV295N6ES
EC Number: 231-354-6
Nikkaji: J236.291K

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 485

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 184 °C · 184 °C (dec.)(lit.)
Boiling point: 383.36 °C · 383.36°C (rough estimate)
Density: 1.2559 · 1.2559 (rough estimate)
refractive index: 1.4618 · 1.4618 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.53 · 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: 295 N6ES · VFV295N6ES
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (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 information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesLabelled 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.