4-Oxo-4-(2-pyridyl)butyric acid

HCID 2760269

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Basic information

CAS: 5768-27-4
Standard SMILES: O=C(O)CCC(=O)c1ccccn1
InChIKey: CVKJOHUNVFCNJV-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: 4-Oxo-4-(2-pyridyl)butyric acid
IUPAC: 4-oxo-4-pyridin-2-ylbutanoic acid
English name: 4-Oxo-4-(2-pyridyl)butyric acid
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

5768-27-44-Oxo-4-(2-pyridyl)butyric acidDTXSID00375083RefChem:295245DTXCID603261124-Oxo-4-(pyridin-2-yl)butanoic acid4-oxo-4-pyridin-2-ylbutanoic acidMFCD01320175SCHEMBL4743860SCHEMBL30609612gamma-oxo-2-pyridinebutyric acidCVKJOHUNVFCNJV-UHFFFAOYSA-N

Show more names

2-Pyridinebutanoic acid, γ-oxo-

4-oxo-4-(2-pyridyl)butanoic acid4-(3'-pyridyl)-4-oxo-butyric acid4-Oxo-4-(pyridin-2-yl)butanoicacidAKOS006342815SB54205DA-17506G65209F022971

Database identifiers

CAS: 5768-27-4
PubChem CID: 2760269
DTXSID: DTXSID00375083
EC Number: 806-355-5
Nikkaji: J2.947.504K

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 67.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 89 · 89-92°C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36
RIDADR: 1759 · UN1759
HazardClass: 8 · 8
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: UN1759
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
hazard_class: 8
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P305+P351+P338