2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 292164
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C1Nc2ccccc2OC1CC
• Canonical SMILES: CCC1Oc2ccccc2NC1=O
• InChI: InChI=1S/C10H11NO2/c1-2-8-10(12)11-7-5-3-4-6-9(7)13-8/h3-6,8H,2H2,1H3,(H,11,12)
• InChIKey: YQXGFJCQBYVUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2-ethyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2-Ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 90921-75-8
• PubChem SID: 180677695
• PubChem CID: 3155599

CALCULATED PROPERTIES

• Acid pKa: 11.53876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8459002
• LogD (pH = 7.4): 1.8458706
• Log P: 1.8459005
• Molar Refractivity: 49.843 cm^3
• Polarizability: 18.840113 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%