6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 101708
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12cc(ccc2OCCN1)OC
• Canonical SMILES: COc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C9H11NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h2-3,6,10H,4-5H2,1H3
• InChIKey: XLJYIYIBJUWRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 58960-11-5
• MDL Number: MFCD08236770
• PubChem SID: 162088627
• PubChem CID: 16244460

CALCULATED PROPERTIES

• Acid pKa: 18.245422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94663435
• LogD (pH = 7.4): 0.95899653
• Log P: 0.95915645
• Molar Refractivity: 47.2092 cm^3
• Polarizability: 17.618298 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%; 97%