tert-butyl 4-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate

• ChemBase ID: 15047
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(CCC(CC1)NCc1ccncc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-6-14(7-11-19)18-12-13-4-8-17-9-5-13/h4-5,8-9,14,18H,6-7,10-12H2,1-3H3
• InChIKey: KVEICFWHRVQJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate; tert-butyl 4-{[(pyridin-4-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
• Synonyms: 1-N-Boc-4-(4-pyridylmethylamino)piperidine; tert-Butyl 4-[(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate; 4-[(Pyridin-4-yl)methylamino]piperidine, N1-BOC protected; tert-Butyl 4-((pyridin-4-ylMethyl)aMino)piperidine-1-carboxylate

Database IDs

• CAS Number: 206274-24-0
• MDL Number: MFCD04114985
• PubChem SID: 160978354
• PubChem CID: 2761047

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.926723
• LogD (pH = 7.4): -0.79961824
• Log P: 1.2408735
• Molar Refractivity: 82.3006 cm^3
• Polarizability: 32.380486 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 70-73°C

Safety Information

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

Product Information

• Purity: 98%