2-[(naphthalen-1-yloxy)methyl]oxirane

• ChemBase ID: 90198
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: O(c1cccc2ccccc12)CC1OC1
• Canonical SMILES: c1ccc2c(c1)c(OCC1CO1)ccc2
• InChI: InChI=1S/C13H12O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-7,11H,8-9H2
• InChIKey: QYYCPWLLBSSFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-yloxy)methyl]oxirane
• IUPAC Traditional name: 2-[(naphthalen-1-yloxy)methyl]oxirane
• Synonyms: 2-[(1-naphthyloxy)methyl]oxirane; 2-[(1-Naphthalenyloxy)methyl]oxirane; 1-(2,3-Epoxypropoxy)naphthalene,; 1-Naphthol Glycidyl Ether; 2-[(1-Naphthyloxy)methyl]oxirane; Naphthyl Glycidyl Ether; (+/-)-1-(1-Naphthyloxy)-2,3-epoxypropane; Glycidyl 1-Naphthyl Ether; Glycidyl α-Naphthyl Ether; NSC 632; α-Naphthyl Glycidyl Ether, 90%; 1-(alpha-Naphthalenoxy)-2,3-epoxypropane; 1-Naphthol glycidyl ether

Database IDs

• CAS Number: 2461-42-9
• MDL Number: MFCD00055643
• PubChem SID: 162077036
• PubChem CID: 91521

CALCULATED PROPERTIES

• Polarizability: 24.041533 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.646318
• LogD (pH = 7.4): 2.646318
• Log P: 2.646318
• Molar Refractivity: 57.7161 cm^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Light Yellow Oil
• Melting Point: 192 - 194°C
• Boiling Point: 163-167°C
• Hydrophobicity(logP): 2.802

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - N378400

Used in the preparation of Naftopidil (N213500).

REFERENCES

• Erhard, P., et al.: J. Med. Chem., 25, 1402 (1982)
• Campbell, L., et al.: BioMed. Chem. Lett., 4, 2627 (1982)