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

• ChemBase ID: 42959
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCCC1)C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-12-6-4-5-11-19(20)15(21)13-7-9-14(18)10-8-13/h7-10H,4-6,11-12,18H2,1-3H3
• InChIKey: PRZLFYZGKUTAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-aminobenzoyl)-1,2-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(4-aminobenzoyl)-1,2-diazepane-1-carboxylate
• Synonyms: tert-Butyl 2-(4-aminobenzoyl)-1,2-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD11840980
• PubChem SID: 162047722
• PubChem CID: 40148032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.374556
• LogD (pH = 7.4): 2.3764555
• Log P: 2.3764799
• Molar Refractivity: 90.0673 cm^3
• Polarizability: 33.90381 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%