methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate

• ChemBase ID: 41742
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(C(C(=O)OC)OC)c2c(ccc1O)cccc2
• Canonical SMILES: COC(c1c(O)ccc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C14H14O4/c1-17-13(14(16)18-2)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8,13,15H,1-2H3
• InChIKey: PUNFRYALCFFYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate
• IUPAC Traditional name: methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate
• Synonyms: Methyl 2-(2-hydroxy-1-naphthyl)-2-methoxyacetate; Methyl (2-hydroxynaphth-1-yl)(methoxy)acetate

Database IDs

• CAS Number: 624722-15-2
• MDL Number: MFCD06411620
• PubChem SID: 162046505
• PubChem CID: 2764089

CALCULATED PROPERTIES

• Acid pKa: 8.759416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3705304
• LogD (pH = 7.4): 2.3523116
• Log P: 2.3707676
• Molar Refractivity: 66.6552 cm^3
• Polarizability: 27.24712 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 118 °C; 117-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%