2-(6-Methoxy-2-naphthyl)propionic acid

HCID 1302CAS 23981-80-8

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-UHFFFAOYSA-N
Molecular formula: C14H14O3
Average molar mass: 230.26 g/mol
Monoisotopic mass: 230.09429431

Overview

2-(6-methoxy-2-naphthalenyl)propanoic acid is a member of naphthalenes.

Names & identifiers

Preferred name: 2-(6-Methoxy-2-naphthyl)propionic acid
IUPAC: 2-(6-methoxynaphthalen-2-yl)propanoic acid
English name: (+/-)-2-(6-METHOXY-2-NAPHTHYL)PROPIONIC ACID
Molecular formula: C14H14O3
Molecular weight: 230.26

Names & synonyms

2-(6-Methoxy-2-naphthyl)propionic acidRefChem:459236245-969-223981-80-82-(6-methoxynaphthalen-2-yl)propanoic acidDL-Naproxen(+/-)-2-(6-Methoxy-2-naphthyl)propionic Acid2-(6-Methoxy-2-naphthyl)propanoic acidRacemic Naproxen26159-31-9(+/-)-naproxen(RS)-Naproxen

Show more names

rac Naproxendj-NaproxenAKOS B006488(±)-NaproxenNaproxen Racemate

rac-naproxenMFCD00439456Naproxen Impurity 34( inverted exclamation markA)-Naproxen(+/-)-6-Methoxy-alpha-methyl-2-naphthaleneacetic Acidalpha-(6-Methoxy-2-naphthyl)propionic acid6-methoxy-2-naphthyl-alpha-methylacetic acid2-(6-Methoxy-naphthalen-2-yl)-propionic acid

Database identifiers

CAS: 23981-80-8、26159-31-9
PubChem CID: 1302
DTXSID: DTXSID70860274
ChEMBL: CHEMBL12952
ChEBI: CHEBI:91939
UNII: T5ADC7PXJ9
EC Number: 245-969-2、247-485-7
Nikkaji: J242.713C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 277

Experimental & physicochemical properties

DrugsPharmaceuticals

Physicochemical properties

Melting point: 157 °C · 157°C
Boiling point: 403.9 · 403.9±20.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 4.84 · 4.84±0.30(Predicted)
form: Solid
color: White to Light red to Green
Major Application: pharmaceutical small molecule
InChI: 1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKey: CMWTZPSULFXXJA-UHFFFAOYSA-N
SMILES: O(C)c1cc2c(cc(cc2)C(C)C(=O)O)cc1
CAS DataBase Reference: 23981 · 23981-80-8(CAS DataBase Reference)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310+P330
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-36/37/39-36
RIDADR: 2811 · 2811
WGK Germany: 3 · WGK 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29189900 · 29189900
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P308+P316, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 10-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5518

Hazard Classes and Categories · 2 items

Acute Tox. 3 (66.7%)

Acute Tox. 4 (100%)

Safety data

wgk: WGK 3
ridadr: 2811
hs_code: 29189900
risk_code: 36/37/38-36
Signal word: Danger
Symbol(GHS): GHS06
safety_code: 26-36/37/39-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310+P330