tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 268071
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1CCN(c2cnc(N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(nc1)N)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16)
• InChIKey: RMULRXHUNOVPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate; tert-Butyl 4-(6-amino-3-pyridyl)piperazine-1-carboxylate; 4-(6-Amino-3-pyridyl)-1-Boc-piperazine; 4-(6-胺基-3-吡啶基)-1-Boc-哌啶

Database IDs

• MDL Number: MFCD11594962
• PubChem SID: 164323981
• PubChem CID: 11737525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23568642
• LogD (pH = 7.4): 1.2692364
• Log P: 1.3764135
• Molar Refractivity: 79.0941 cm^3
• Polarizability: 29.472206 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.296

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%