5,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 801618
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12OCCNc1c(cc(c2)C)C
• Canonical SMILES: Cc1cc2OCCNc2c(c1)C
• InChI: InChI=1S/C10H13NO/c1-7-5-8(2)10-9(6-7)12-4-3-11-10/h5-6,11H,3-4H2,1-2H3
• InChIKey: GZQKESDBSMKQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 5,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 5,7-DIMETHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

CALCULATED PROPERTIES

• Acid pKa: 19.99898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0418375
• LogD (pH = 7.4): 2.1422272
• Log P: 2.1436706
• Molar Refractivity: 50.8284 cm^3
• Polarizability: 18.627808 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%