tert-butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 112924
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: C(=O)(N1CCC(Nc2c(nccc2)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cccnc1N)OC(C)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2,3)21-14(20)19-9-6-11(7-10-19)18-12-5-4-8-17-13(12)16/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H2,16,17)
• InChIKey: NRYFFLQIEZSPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate

Database IDs

• CAS Number: 781649-86-3
• MDL Number: MFCD13184780
• PubChem SID: 162097663
• PubChem CID: 22293217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36605427
• LogD (pH = 7.4): 0.7205427
• Log P: 0.92083436
• Molar Refractivity: 84.2603 cm^3
• Polarizability: 31.310774 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 146 °C

Product Information

• Purity: >97%