CAS 59281-14-0 5-(Benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one (HCID 2801564)

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Basic information

CAS: 59281-14-0
Standard SMILES: O=c1cc(CO)[nH]cc1OCc1ccccc1
InChIKey: IWJLZADTSIIYBX-UHFFFAOYSA-N
Molecular formula: C13H13NO3
Average molar mass: 231.25 g/mol
Monoisotopic mass: 231.08954328

Overview

5-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one is an aromatic ether.

Names & identifiers

Preferred name: 5-(Benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one
IUPAC: 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one
English name: 5-(benzyloxy)-2-(hydroxyMethyl)pyridin-4-ol
Molecular formula: C13H13NO3
Molecular weight: 231.25

Names & synonyms

59281-14-05-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-oneRefChem:530773830-279-1165948-37-85-(benzyloxy)-2-(hydroxymethyl)pyridin-4(1H)-one5-(Benzyloxy)-2-(hydroxymethyl)pyridin-4-ol5-(benzyloxy)-2-(hydroxymethyl)-4-pyridinol2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-oneMFCD00100501MFCD12922670Oprea1_250791

Show more names

2-(hydroxymethyl)-5-[(phenylmethyl)oxy]-4-oxo-1,4-dihydropyridine5-benzyloxy-4-hydroxy-2-hydroxymethylpyridine

SCHEMBL711202-(hydroxymethyl)-5-(phenylmethoxy)-4(1H)-PyridinoneMLS0008498094(1H)-Pyridinone, 2-(hydroxymethyl)-5-(phenylmethoxy)-CHEBI:183675CS-01633915-benzyloxy-2-hydroxymethylpyridin-4(1h)-one2-Pyridinemethanol, 4-hydroxy-5-(phenylmethoxy)-

Database identifiers

CAS: 59281-14-0
PubChem CID: 2801564
DTXSID: DTXSID701380377

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 341

Experimental & physicochemical properties

Solubility34.4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Boiling point: 463.4 · 463.4±45.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 9.92 · 9.92±0.69(Predicted)
Appearance: Off-white to gray Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.