tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate

• ChemBase ID: 43216
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCC1)C(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(N1CCCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-13-9-8-12-19(20)15(16(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15H,8-9,12-13H2,1-4H3
• InChIKey: BMMOTHOWNLUDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate
• Synonyms: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-1(2H)-pyridazinecarboxylate; tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-2H-pyridazine-1-carboxylate; Methyl phenyl(tetrahydro-2H-pyridazin-1-yl)acetate, N2-BOC protected; tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-tetrahydro-1(2H)-pyridazinecarboxylate

Database IDs

• CAS Number: 952183-18-5
• MDL Number: MFCD09817427
• PubChem SID: 162047979
• PubChem CID: 24213785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7020347
• LogD (pH = 7.4): 2.702037
• Log P: 2.702037
• Molar Refractivity: 90.6378 cm^3
• Polarizability: 35.797977 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%