phenyl 1,4-dihydroxynaphthalene-2-carboxylate

• ChemBase ID: 288070
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: Oc1cc(C(=O)Oc2ccccc2)c(O)c2c1cccc2
• Canonical SMILES: O=C(c1cc(O)c2c(c1O)cccc2)Oc1ccccc1
• InChI: InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H
• InChIKey: XDUXGEPGVNWEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 1,4-dihydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: phenyl 1,4-dihydroxynaphthalene-2-carboxylate
• Synonyms: Phenyl 1,4-dihydroxy-2-naphthoate

Database IDs

• CAS Number: 54978-55-1
• MDL Number: MFCD00075770
• PubChem SID: 180673601
• PubChem CID: 604249

CALCULATED PROPERTIES

• Acid pKa: 9.186302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6669383
• LogD (pH = 7.4): 4.660028
• Log P: 4.6670275
• Molar Refractivity: 78.2729 cm^3
• Polarizability: 31.204054 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%