7-amino-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 118393
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1(=O)Nc2c(OCC1(C)C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)NC(=O)C(CO2)(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2)6-15-9-4-3-7(12)5-8(9)13-10(11)14/h3-5H,6,12H2,1-2H3,(H,13,14)
• InChIKey: FDMBSDPMPOGZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
• IUPAC Traditional name: 7-amino-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
• Synonyms: 7-amino-3,3-dimethyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one

Database IDs

• MDL Number: MFCD11987129
• PubChem SID: 162102795
• PubChem CID: 44116901

CALCULATED PROPERTIES

• Acid pKa: 12.14299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.201676
• LogD (pH = 7.4): 1.2608836
• Log P: 1.2617013
• Molar Refractivity: 59.3004 cm^3
• Polarizability: 21.827091 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.852

Product Information

• Purity: 95+%