3-(morpholine-4-carbonyl)naphthalen-2-ol

• ChemBase ID: 233155
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(C(=O)N2CCOCC2)cc2c(cc1O)cccc2
• Canonical SMILES: Oc1cc2ccccc2cc1C(=O)N1CCOCC1
• InChI: InChI=1S/C15H15NO3/c17-14-10-12-4-2-1-3-11(12)9-13(14)15(18)16-5-7-19-8-6-16/h1-4,9-10,17H,5-8H2
• InChIKey: UIBXWHOZQBESMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)naphthalen-2-ol
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)naphthalen-2-ol
• Synonyms: 3-(morpholin-4-ylcarbonyl)-2-naphthol

Database IDs

• CAS Number: 3692-67-9
• MDL Number: MFCD01017081
• PubChem SID: 164289065
• PubChem CID: 741858

CALCULATED PROPERTIES

• Acid pKa: 7.945486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3871064
• LogD (pH = 7.4): 2.2807403
• Log P: 2.3886492
• Molar Refractivity: 72.4354 cm^3
• Polarizability: 28.595806 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%