2,2-dimethyl-2H,3H,4H-naphtho[1,2-b]pyran

• ChemBase ID: 305268
• Molecular Formular: C15H16O
• Molecular Mass: 212.28694
• Monoisotopic Mass: 212.12011513
• SMILES: c12c(c3c(cc1)CCC(O3)(C)C)cccc2
• Canonical SMILES: CC1(C)CCc2c(O1)c1ccccc1cc2
• InChI: InChI=1S/C15H16O/c1-15(2)10-9-12-8-7-11-5-3-4-6-13(11)14(12)16-15/h3-8H,9-10H2,1-2H3
• InChIKey: HYUYQZUDUFSJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H,3H,4H-naphtho[1,2-b]pyran
• IUPAC Traditional name: 2,2-dimethyl-3H,4H-naphtho[1,2-b]pyran
• Synonyms: NPD; 3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-b]pyran

Database IDs

• CAS Number: 16274-33-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9866602
• LogD (pH = 7.4): 3.9866602
• Log P: 3.9866602
• Molar Refractivity: 65.939 cm^3
• Polarizability: 27.022707 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid