tert-butyl 2-(4-nitrobenzoyl)-1,2-diazinane-1-carboxylate

• ChemBase ID: 44630
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c1(ccc(cc1)C(=O)N1CCCCN1C(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCCCN1C(=O)c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-11-5-4-10-17(18)14(20)12-6-8-13(9-7-12)19(22)23/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: PNIQRWMAHWHARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-nitrobenzoyl)-1,2-diazinane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(4-nitrobenzoyl)-1,2-diazinane-1-carboxylate
• Synonyms: tert-Butyl 2-(4-nitrobenzoyl)tetrahydro-1(2H)-pyridazinecarboxylate

Database IDs

• CAS Number: 443295-21-4
• MDL Number: MFCD11553076
• PubChem SID: 162049393
• PubChem CID: 36995540

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7008214
• LogD (pH = 7.4): 2.7008214
• Log P: 2.7008214
• Molar Refractivity: 88.0906 cm^3
• Polarizability: 32.868576 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%