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

• ChemBase ID: 283142
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1c2c(OC(C1)CC)cccc2
• Canonical SMILES: CCC1CNc2c(O1)cccc2
• InChI: InChI=1S/C10H13NO/c1-2-8-7-11-9-5-3-4-6-10(9)12-8/h3-6,8,11H,2,7H2,1H3
• InChIKey: FGGVUMQQASDBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11603418
• PubChem SID: 180668673
• PubChem CID: 10080701

CALCULATED PROPERTIES

• Acid pKa: 18.948982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0134432
• LogD (pH = 7.4): 2.0553634
• Log P: 2.0559251
• Molar Refractivity: 49.6888 cm^3
• Polarizability: 18.78488 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.708

Product Information

• Purity: 95%