7-(1-aminoethyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 283188
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1C(=O)C(Oc2c1ccc(c2)C(N)C)CC
• Canonical SMILES: CCC1Oc2cc(ccc2NC1=O)C(N)C
• InChI: InChI=1S/C12H16N2O2/c1-3-10-12(15)14-9-5-4-8(7(2)13)6-11(9)16-10/h4-7,10H,3,13H2,1-2H3,(H,14,15)
• InChIKey: VRQXDMHDNLLYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-aminoethyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-(1-aminoethyl)-2-ethyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-(1-aminoethyl)-2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD21602453
• PubChem SID: 180668719
• PubChem CID: 72040509

CALCULATED PROPERTIES

• Acid pKa: 11.53379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6107159
• LogD (pH = 7.4): -0.77209014
• Log P: 1.2644113
• Molar Refractivity: 62.7352 cm^3
• Polarizability: 24.04203 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%