sodium (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

• ChemBase ID: 155548
• Molecular Formular: C14H13NaO3
• Molecular Mass: 252.24099
• Monoisotopic Mass: 252.07623856
• SMILES: C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)[O-].[Na+]
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C14H14O3.Na/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);/q;+1/p-1/t9-;/m0./s1
• InChIKey: CDBRNDSHEYLDJV-FVGYRXGTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• IUPAC Traditional name: sodium naproxen(1-)
• Synonyms: (S)-Naproxen Sodium Salt; (S)-6-Methoxy-α-methyl-2-naphthaleneacetic acid sodium salt; Naproxen sodium; (S)-6-甲氧基-α-甲基-2-萘乙酸 钠盐; 萘普生 钠

Database IDs

• CAS Number: 26159-34-2
• EC Number: 247-486-2
• MDL Number: MFCD00058507
• PubChem SID: 162249686; 24278533; 24897724
• PubChem CID: 23681059

CALCULATED PROPERTIES

• Acid pKa: 4.1903534
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6579665
• LogD (pH = 7.4): -0.054211214
• Log P: 2.985786
• Molar Refractivity: 75.6906 cm^3
• Polarizability: 26.28034 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 245-248°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: QJ1047000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-22
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H360
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... PTGS1(5742), PTGS2(5743)

Product Information

• Purity: 98.0-102.0%
• Grade: certified reference material
• Packaging: pkg of 1 g
• Suitability: meets USP testing specifications
• Pharmacopeia Traceability: traceable to USP 1457403
• Empirical Formula (Hill Notation): C14H13NaO3

DETAILS

Sigma Aldrich - M1275

Biochem/physiol Actions
Cyclooxygenase (Prostaglandin H synthase 1 and 2) inhibitor.

Sigma Aldrich - PHR1165

Biochem/physiol Actions
Cyclooxygenase (Prostaglandin H synthase 1 and 2) inhibitor.
General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

Sigma Aldrich - N5160

Biochem/physiol Actions
Cyclooxygenase (Prostaglandin H synthase 1 and 2) inhibitor.

Toronto Research Chemicals - N377525

An anti-inflammatory, analgesic, antipyretic. A non-steroidal anti-inflammatory.

REFERENCES

• Harrison, I.T., et al.: J. Med. Chem., 13, 203 (1970)