3-(Pyridin-2-yl)propanoic acid

HCID 564292CAS 15197-75-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCc1ccccn1
InChIKey: AZYKGQOIAGPVCK-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Names & identifiers

Preferred name: 3-(Pyridin-2-yl)propanoic acid
IUPAC: 3-pyridin-2-ylpropanoic acid
English name: 3-Pyridin-2-yl-propionic acid H2SO4
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

15197-75-83-(pyridin-2-yl)propanoic acidDTXSID60340373RefChem:496049DTXCID80291454675-514-73-(2-Pyridyl)propionic acid2-Pyridinepropanoic acid3-pyridin-2-ylpropanoic acid3-Pyridin-2-Yl-Propionic Acid3-(2-Pyridinyl)propanoic acidMFCD00995159

Show more names

2-Pyridylpropanoic acid2-(3-Pyridyl)propionic acid3-(2-Pyridyl)propionicacid,97%2-(3-Pyridyl)propionic acid, 97%2-Pyridinepropanoic acid (9CI, ACI)3-Pyridin-2-yl-propionic acid sulfate3-Pyridin-2-yl-propionic acid H2SO4 ,95%

3-Pyridin-2-yl-propionic acid H2SO43-(2-Pyridyl)propionicAcid3-(2-pyridyl)propanoic acid3-(2-pyridyl)-propionic acid3-(pyridin-2-yl)propionic acidFS-1895AC-23589CS-0060616

Database identifiers

CAS: 15197-75-8
PubChem CID: 564292
DTXSID: DTXSID60340373
EC Number: 675-514-7
Nikkaji: J1.212.671I

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: 136

Experimental & physicochemical properties

Ionization Efficiency · 6 items

Positive

3.44

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Melting point: 140 · 140-145°C
Boiling point: 287.4 · 287.4±15.0 °C(Predicted)
Density: 1.193 · 1.193±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 3.87 · 3.87±0.10(Predicted)
form: solid
color: Light brown
InChI: 1S/C8H9NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-3,6H,4-5H2,(H,10,11)
InChIKey: AZYKGQOIAGPVCK-UHFFFAOYSA-N
SMILES: n1c(cccc1)CCC(=O)O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H317-H318-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (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.