1-(6-amino-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 261395
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)C(C)(C)C)c2cc(N)ccc2OCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1cc(N)cc2
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)12(16)15-6-7-17-11-5-4-9(14)8-10(11)15/h4-5,8H,6-7,14H2,1-3H3
• InChIKey: SOXZPKHZFLAKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(6-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(6-amino-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD12912873
• PubChem SID: 164317305
• PubChem CID: 45791785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6555469
• LogD (pH = 7.4): 1.7156137
• Log P: 1.7164365
• Molar Refractivity: 66.9339 cm^3
• Polarizability: 25.503096 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%