6-(4-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-1,4-Diazepan-1-Yl)Nicotinic Acid
[CAS# 502133-50-8]

Identification

• Name: 6-(4-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-1,4-Diazepan-1-Yl)Nicotinic Acid
• Synonyms: 4-(5-Carboxy-pyridin-2-yl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester; 6-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}pyridine-3-carboxylic acid
• Molecular Formula: C₁₆H₂₃N₃O₄
• Molecular Weight: 321.37
• CAS Registry Number: 502133-50-8
• SMILES: O=C(OC(C)(C)C)N2CCCN(c1ncc(C(=O)O)cc1)CC2
• InChI: 1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13-6-5-12(11-17-13)14(20)21/h5-6,11H,4,7-10H2,1-3H3,(H,20,21)
• InChIKey: IEMWYVYZRRMOFM-UHFFFAOYSA-N

Properties

• Density: 1.22g/cm³ (Cal.)
• Boiling point: 508.57°C at 760 mmHg (Cal.)
• Flash point: 261.374°C (Cal.)
• Refractive index: 1.554 (Cal.)