sodium 2-(naphthalen-1-yl)acetic acid

• ChemBase ID: 798188
• Molecular Formular: C12H10NaO2+
• Molecular Mass: 209.19637
• Monoisotopic Mass: 209.05784884
• SMILES: [Na+].C(C(=O)O)c1c2ccccc2ccc1
• Canonical SMILES: OC(=O)Cc1cccc2c1cccc2.[Na+]
• InChI: InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1
• InChIKey: CJUUXVFWKYRHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(naphthalen-1-yl)acetic acid
• IUPAC Traditional name: sodium plucker
• Synonyms: 1-Naphthaleneacetic acid sodium salt

Database IDs

• CAS Number: 61-31-4

CALCULATED PROPERTIES

• Acid pKa: 4.7483635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.778723
• LogD (pH = 7.4): 0.0018995868
• Log P: 2.6004708
• Molar Refractivity: 53.8158 cm^3
• Polarizability: 22.053507 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%