1-benzyl 4-tert-butyl 6-(hydroxymethyl)-1,4-diazepane-1,4-dicarboxylate

• ChemBase ID: 64881
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1(CC(CN(CC1)C(=O)OCc1ccccc1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CN(CCN(C1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-10-9-20(11-16(12-21)13-22)17(23)25-14-15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3
• InChIKey: UINDULZNDFPHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-tert-butyl 6-(hydroxymethyl)-1,4-diazepane-1,4-dicarboxylate
• IUPAC Traditional name: 1-benzyl 4-tert-butyl 6-(hydroxymethyl)-1,4-diazepane-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-benzyl 6-(hydroxymethyl)-1,4-diazepane-1,4-dicarboxylate

Database IDs

• CAS Number: 1105187-33-4
• MDL Number: MFCD11973819
• PubChem SID: 162030620
• PubChem CID: 46839926

CALCULATED PROPERTIES

• Acid pKa: 15.389354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8717766
• LogD (pH = 7.4): 1.8717766
• Log P: 1.8717766
• Molar Refractivity: 97.0957 cm^3
• Polarizability: 37.995358 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%