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

• ChemBase ID: 44631
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCC1)C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-11-5-4-10-18(19)14(20)12-6-8-13(17)9-7-12/h6-9H,4-5,10-11,17H2,1-3H3
• InChIKey: MVYMRAPMCNWZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841024
• PubChem SID: 162049394
• PubChem CID: 36995542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9300854
• LogD (pH = 7.4): 1.9318881
• Log P: 1.9319111
• Molar Refractivity: 85.4663 cm^3
• Polarizability: 32.06796 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%