2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 35674
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1c2c(OC(C1)CC)ccc(c2)C
• Canonical SMILES: CCC1CNc2c(O1)ccc(c2)C
• InChI: InChI=1S/C11H15NO/c1-3-9-7-12-10-6-8(2)4-5-11(10)13-9/h4-6,9,12H,3,7H2,1-2H3
• InChIKey: PDPZENUKJADJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11603426
• PubChem SID: 160998981
• PubChem CID: 25219753

CALCULATED PROPERTIES

• Acid pKa: 19.06984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5175736
• LogD (pH = 7.4): 2.5686545
• Log P: 2.5693464
• Molar Refractivity: 54.73 cm^3
• Polarizability: 20.550188 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false