CAS 31220-35-6 Naproxen ethyl ester (HCID 711615)

Substructure search Find similar structures

Basic information

CAS: 31220-35-6
Standard SMILES: CCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIKey: URNAYRDBUUZOIU-NSHDSACASA-N
Molecular formula: C16H18O3
Average molar mass: 258.31 g/mol
Monoisotopic mass: 258.12559443

Names & identifiers

Preferred name: Naproxen ethyl ester
IUPAC: ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
English name: (S)-Naproxen Ethyl Ester
Molecular formula: C16H18O3
Molecular weight: 258.31

Names & synonyms

Naproxen Ethyl Ester31220-35-6ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate(+)-Naproxen Ethyl Ester(+)-(S)-Naproxen Ethyl EsterUNII-978RJD689YNaproxen impurity F [EP]Naproxen sodium impurity F [EP]978RJD689YDTXSID201851462-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, ethyl ester, (alphaS)-NAPROXEN IMPURITY F [EP IMPURITY]

Show more names

Naproxen EP IMpurity F(S)-Naproxen Ethyl EsterEthyl (2S)-2-(6-Methoxynaphthalen-2Naproxen Impurity 6（Naproxen EP Impurity F）Ethyl (S)-2-(6-Methoxy-2-naphthyl)propanoateNaproxen Ethyl ester / Naproxen EP Impurity-Fethyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate

NAPROXEN SODIUM IMPURITY F [EP IMPURITY]2-NAPHTHALENEACETIC ACID, 6-METHOXY-.ALPHA.-METHYL-, ETHYL ESTER, (.ALPHA.S)-NAPROXEN IMPURITY F (EP IMPURITY)NAPROXEN SODIUM IMPURITY F (EP IMPURITY)Naproxen impurity FRefChem:164785Naproxen sodium impurity FDTXCID30107637

Database identifiers

CAS: 31220-35-6
PubChem CID: 711615
DTXSID: DTXSID20185146
UNII: 978RJD689Y
EC Number: 641-915-0
Nikkaji: J69.928D

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 302

Physicochemical properties

Melting point: 82 · 82-84oC
Boiling point: 361.57 °C · 361.57°C (rough estimate)
Density: 1.109 · 1.1090 (rough estimate)
refractive index: 1.54 · 1.5400 (estimate)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
Water Solubility: 1.2 mg/L · 1.2mg/L(21 ºC)
Major Application: pharmaceutical small molecule
InChI: 1S/C16H18O3/c1-4-19-16(17)11(2)12-5-6-14-10-15(18-3)8-7-13(14)9-12/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKey: URNAYRDBUUZOIU-NSHDSACASA-N
SMILES: C[C@H](C(OCC)=O)C1=CC2=CC=C(OC)C=C2C=C1
FDA UNII: 978 RJD689Y · 978RJD689Y
UNSPSC Code: 41116107 · 41116107

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.