3,4-dihydro-2H-1,4-benzoxazin-6-ol

• ChemBase ID: 816145
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c12OCCNc1cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C8H9NO2/c10-6-1-2-8-7(5-6)9-3-4-11-8/h1-2,5,9-10H,3-4H2
• InChIKey: HWWIVWKTKZAORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-6-ol
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-6-ol
• Synonyms: 3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-OL

Database IDs

• CAS Number: 26021-57-8

CALCULATED PROPERTIES

• Acid pKa: 10.155786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79996294
• LogD (pH = 7.4): 0.8123328
• Log P: 0.8132624
• Molar Refractivity: 42.7269 cm^3
• Polarizability: 15.710725 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%