5-(2-Formyl-3-hydroxyphenoxy)pentanoic acid

HCID 72162CAS 77858-21-0

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Basic information

Standard SMILES: O=Cc1c(O)cccc1OCCCCC(=O)O
InChIKey: NSUDGNLOXMLAEB-UHFFFAOYSA-N
Molecular formula: C12H14O5
Average molar mass: 238.24 g/mol
Monoisotopic mass: 238.08412355

Overview

Velaresol is a small molecule drug. Velaresol has a monoisotopic molecular weight of 238.08 Da.

Names & identifiers

Preferred name: 5-(2-Formyl-3-hydroxyphenoxy)pentanoic acid
IUPAC: 5-(2-formyl-3-hydroxyphenoxy)pentanoic acid
English name: 5-(2-formyl-3-hydroxyphenoxy)valeric acid
Molecular formula: C12H14O5
Molecular weight: 238.24

Names & synonyms

Velaresol77858-21-05-(2-formyl-3-hydroxyphenoxy)pentanoic acidBW-12CPentanoic acid, 5-(2-formyl-3-hydroxyphenoxy)-BW12C799EQV0XQ79BBW12C12C79DTXSID30228472velaresolumRefChem:193895

Show more names

BW 12C79BW-12C79BW 12C79BW-12C79

DTXCID50150963278-778-85-(2-Formyl-3-hydroxyphenoxy)valeric acid12C79; BW 12C; BW 12C7912CBW 12CVelaresol [INN:BAN]EINECS 278-778-8

Database identifiers

CAS: 77858-21-0
PubChem CID: 72162
DTXSID: DTXSID30228472
ChEMBL: CHEMBL2107643
UNII: 9EQV0XQ79B
EC Number: 278-778-8
Nikkaji: J227.584H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 83.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 253

Physicochemical properties

storage temp.: -20 °C · Store at -20°C
solubility: 16 mg/mL,DMSO: · DMF: 16 mg/mL,DMSO: 10 mg/mL,Ethanol: Slightly soluble
form: A solid
color: Light yellow to light brown
FDA UNII: 9 EQV0XQ79B · 9EQV0XQ79B
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Agents used to prevent or reverse the pathological events leading to sickling of erythrocytes in sickle cell conditions.

Drugs used to protect against ionizing radiation. They are usually of interest for use in radiation therapy but have been considered for other purposes, e.g. military.

Applications · 1 item

UsesVelaresol (BW 12C) is a potent left-shifting anti-sickling compound in vitro[1]. Sickle cell disease is an inherited disorder of the hemoglobin molecule. When hemoglobin molecules are exposed to a variety of environments, the red blood cell hemoglobin polymerizes, twists, and morphs into a sickle shape.