8-amino-3,3,5-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 118387
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)C(COc2c1ccc(c2)N)(C)C)C
• Canonical SMILES: Nc1ccc2c(c1)OCC(C(=O)N2C)(C)C
• InChI: InChI=1S/C12H16N2O2/c1-12(2)7-16-10-6-8(13)4-5-9(10)14(3)11(12)15/h4-6H,7,13H2,1-3H3
• InChIKey: WXYMRYPCNRQZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-3,3,5-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
• IUPAC Traditional name: 8-amino-3,3,5-trimethyl-2H-1,5-benzoxazepin-4-one
• Synonyms: 8-amino-3,3,5-trimethyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one

Database IDs

• MDL Number: MFCD11987123
• PubChem SID: 162102605
• PubChem CID: 44116895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1199433
• LogD (pH = 7.4): 1.1256936
• Log P: 1.1257674
• Molar Refractivity: 62.4163 cm^3
• Polarizability: 23.66445 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.049

Product Information

• Purity: 95+%