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

• ChemBase ID: 54087
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1ccc2c(c1)NC(OC2)(C)C
• Canonical SMILES: CC1(C)OCc2c(N1)cccc2
• InChI: InChI=1S/C10H13NO/c1-10(2)11-9-6-4-3-5-8(9)7-12-10/h3-6,11H,7H2,1-2H3
• InChIKey: MAEQOIDZBKIVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,4-dihydro-1H-3,1-benzoxazine
• IUPAC Traditional name: 2,2-dimethyl-1,4-dihydro-3,1-benzoxazine
• Synonyms: 2,2-Dimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazine

Database IDs

• CAS Number: 5226-51-7
• MDL Number: MFCD09878805
• PubChem SID: 162058850
• PubChem CID: 14025914

CALCULATED PROPERTIES

• Acid pKa: 12.943278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7379723
• LogD (pH = 7.4): 1.7379711
• Log P: 1.7379723
• Molar Refractivity: 50.5235 cm^3
• Polarizability: 18.793547 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%