2-(propan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 801636
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12OC(CNc1cccc2)C(C)C
• Canonical SMILES: CC(C1CNc2c(O1)cccc2)C
• InChI: InChI=1S/C11H15NO/c1-8(2)11-7-12-9-5-3-4-6-10(9)13-11/h3-6,8,11-12H,7H2,1-2H3
• InChIKey: QBZFAOQLIVNFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2-isopropyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 2-ISOPROPYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

CALCULATED PROPERTIES

• Acid pKa: 18.926332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3745828
• LogD (pH = 7.4): 2.4202828
• Log P: 2.420898
• Molar Refractivity: 54.1604 cm^3
• Polarizability: 20.629406 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%