2-(6-hydroxynaphthalen-2-yl)acetic acid

• ChemBase ID: 170952
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1c(cc2c(c1)cc(cc2)CC(=O)O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C12H10O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h1-5,7,13H,6H2,(H,14,15)
• InChIKey: YNECZMXVHIGGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxynaphthalen-2-yl)acetic acid
• IUPAC Traditional name: (6-hydroxynaphthalen-2-yl)acetic acid
• Synonyms: 6-Hydroxy-2-naphthaleneacetic Acid

Database IDs

• CAS Number: 10441-46-0
• PubChem SID: 164226862
• PubChem CID: 3016728

CALCULATED PROPERTIES

• Acid pKa: 4.3117275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0833097
• LogD (pH = 7.4): -0.6593017
• Log P: 2.2969055
• Molar Refractivity: 55.7967 cm^3
• Polarizability: 22.623587 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pink to Light Purple Solid
• Melting Point: 209-211°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H948520

A metabolite of Nabumetone.

REFERENCES

• Nobilis, M., et al.: J., Pharm., Biomed., Anal., 32, 641 (2003)