3,3-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 801633
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12OCC(Nc1cccc2)(C)C
• Canonical SMILES: CC1(C)COc2c(N1)cccc2
• InChI: InChI=1S/C10H13NO/c1-10(2)7-12-9-6-4-3-5-8(9)11-10/h3-6,11H,7H2,1-2H3
• InChIKey: YIXSKNWSNPIUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine
• Synonyms: 3,3-DIMETHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

CALCULATED PROPERTIES

• Acid pKa: 17.675882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7825862
• LogD (pH = 7.4): 1.8135697
• Log P: 1.8139794
• Molar Refractivity: 49.803 cm^3
• Polarizability: 18.784771 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%