4-[hydroxy(4-hydroxynaphthalen-1-yl)benzyl]naphthalen-1-ol

• ChemBase ID: 104396
• Molecular Formular: C27H20O3
• Molecular Mass: 392.4459
• Monoisotopic Mass: 392.1412445
• SMILES: Oc1c2ccccc2c(cc1)C(O)(c1ccccc1)c1c2ccccc2c(O)cc1
• Canonical SMILES: Oc1ccc(c2c1cccc2)C(c1ccc(c2c1cccc2)O)(c1ccccc1)O
• InChI: InChI=1S/C27H20O3/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(30,18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28-30H
• InChIKey: OUYLDJXFDLBCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(4-hydroxynaphthalen-1-yl)benzyl]naphthalen-1-ol
• IUPAC Traditional name: 4-[hydroxy(4-hydroxynaphthalen-1-yl)benzyl]naphthalen-1-ol
• Synonyms: 4,4'-[α-Hydroxybenzylidene]di-1-naphthol; α-NAPHTHOLBENZEIN

Database IDs

• CAS Number: 6948-88-5
• EC Number: 230-116-9
• PubChem SID: 162091456
• PubChem CID: 81382

CALCULATED PROPERTIES

• Acid pKa: 8.74759
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.009957
• LogD (pH = 7.4): 5.991031
• Log P: 6.010201
• Molar Refractivity: 120.1737 cm^3
• Polarizability: 48.35395 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02155785

(4,4'-[α-Hydroxybenzylidene]di-1-naphthol)