(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol

• ChemBase ID: 812434
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(O)C1COc2c(N1)cccc2
• Canonical SMILES: OCC1COc2c(N1)cccc2
• InChI: InChI=1S/C9H11NO2/c11-5-7-6-12-9-4-2-1-3-8(9)10-7/h1-4,7,10-11H,5-6H2
• InChIKey: HGLQOUQCZZTDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-3-ylmethanol
• Synonyms: (3,4-DIHYDRO-2H-BENZO[1,4]OXAZIN-3-YL)-METHANOL

Database IDs

• CAS Number: 36884-17-0

CALCULATED PROPERTIES

• Acid pKa: 15.03359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4818217
• LogD (pH = 7.4): 0.48643366
• Log P: 0.48649278
• Molar Refractivity: 46.7085 cm^3
• Polarizability: 17.563406 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%