1-(morpholin-4-ylmethyl)naphthalen-2-ol

• ChemBase ID: 60165
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1ccc2c(c1)c(c(cc2)O)CN1CCOCC1
• Canonical SMILES: Oc1ccc2c(c1CN1CCOCC1)cccc2
• InChI: InChI=1S/C15H17NO2/c17-15-6-5-12-3-1-2-4-13(12)14(15)11-16-7-9-18-10-8-16/h1-6,17H,7-11H2
• InChIKey: VNKDDFRRCCZWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-ylmethyl)naphthalen-2-ol
• IUPAC Traditional name: 1-(morpholin-4-ylmethyl)naphthalen-2-ol
• Synonyms: 1-(Morpholin-4-ylmethyl)-2-naphthol

Database IDs

• CAS Number: 27438-39-7
• MDL Number: MFCD00021614
• PubChem SID: 162025906
• PubChem CID: 33839

CALCULATED PROPERTIES

• Acid pKa: 8.728162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014405383
• LogD (pH = 7.4): 1.6745888
• Log P: 1.9350193
• Molar Refractivity: 72.1063 cm^3
• Polarizability: 29.170628 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.346

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%