3-(Pyridin-4-yl)propanoic acid

HCID 233243CAS 6318-43-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCc1ccncc1
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Names & identifiers

Preferred name: 3-(Pyridin-4-yl)propanoic acid
IUPAC: 3-pyridin-4-ylpropanoic acid
English name: 3-Pyridin-4-yl-propionic acid
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

3-(pyridin-4-yl)propanoic acidDTXSID70283449RefChem:496094DTXCID40234600675-337-56318-43-03-Pyridin-4-yl-propionic acid4-pyridinepropanoic acid3-(4-pyridyl)propanoic acid3-pyridin-4-ylpropanoic acid4-Pyridinepropionic acid3-(4-Pyridyl)propionic Acid

Show more names

CHEMBRDG-BB 40041704?Pyridyl?3?propanoic acid3-(4-pyridinyl)propionic acid3-(4-Pyridyl)propionicacid,97%

MFCD000848463-(4-pyridinyl)propanoic acidNSC-316013-(4-Pyridyl)propionicAcid3-(Pyridin-4-yl)propionic acid4-carboxyethylpyridinePyrid-4-ylpropionic acidD4K7HE4J9Z

Database identifiers

CAS: 6318-43-0
PubChem CID: 233243
DTXSID: DTXSID70283449
UNII: D4K7HE4J9Z
EC Number: 675-337-5
Nikkaji: J870.292F

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

Ionization Efficiency · 6 items

Positive

3.65

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Melting point: 231 ℃ · 231℃
Boiling point: 311.9 · 311.9±17.0 °C(Predicted)
Density: 1.193 · 1.193±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 4.2 · 4.20±0.10(Predicted)
color: White
InChI: 1S/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccncc1
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (97.6%)；Eye Irrit. 2A (97.6%)

Safety data

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313