4-methoxynaphthalene-1-carboxylic acid

• ChemBase ID: 11167
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(c2c(c(cc1)OC)cccc2)C(=O)O
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14)
• InChIKey: WRQHSQDGYYDRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-methoxynaphthalene-1-carboxylic acid
• Synonyms: 4-Methoxy-1-naphthalenecarboxylic Acid; 4-Methoxy-1-naphthoic Acid; 4-Methoxy-α-naphthoic Acid; 4-Methoxy-1-naphthoic Acid; 4-methoxyNaphthalene-1-carboxylic acid; 4-Methoxy-naphthalene-1-carboxylic acid

Database IDs

• CAS Number: 13041-62-8
• MDL Number: MFCD02575372
• PubChem SID: 160974474
• PubChem CID: 765380

CALCULATED PROPERTIES

• Acid pKa: 3.9346187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8902884
• LogD (pH = 7.4): -0.73272794
• Log P: 2.4626343
• Molar Refractivity: 56.2276 cm^3
• Polarizability: 22.68187 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - M264750

Used in the preparation of α-aryl/pyridinyl ethanolamines as selective β3 adrenergic receptor agonists.