tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 51922
• Molecular Formular: C14H19ClN4O4
• Molecular Mass: 342.77806
• Monoisotopic Mass: 342.10948279
• SMILES: c1(c([N+](=O)[O-])ccc(n1)Cl)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Clc1ccc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H19ClN4O4/c1-14(2,3)23-13(20)18-8-6-17(7-9-18)12-10(19(21)22)4-5-11(15)16-12/h4-5H,6-9H2,1-3H3
• InChIKey: ZTZUFALUKUFVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate; tert-Butyl 4-(6-chloro-3-nitropyridin-2-yl)-piperazine-1-carboxylate; tert-Butyl 4-(6-chloro-3-nitropyridin-2-yl)piperazine-1-carboxylate; 4-(6-Chloro-3-nitropyridin-2-yl)piperazine, N1-BOC protected 95+%

Database IDs

• MDL Number: MFCD16890138
• PubChem SID: 162056685
• PubChem CID: 49757487

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9695454
• LogD (pH = 7.4): 2.9695456
• Log P: 2.9695456
• Molar Refractivity: 87.5845 cm^3
• Polarizability: 32.28318 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%