tert-butyl 4-[4-(aminomethyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 75993
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: N1(C(=O)OC(C)(C)C)CCN(c2nccc(c2)CN)CC1
• Canonical SMILES: NCc1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-10-12(11-16)4-5-17-13/h4-5,10H,6-9,11,16H2,1-3H3
• InChIKey: FOCCRLWIOGAIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(aminomethyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(aminomethyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(aminomethyl)pyrid-2-yl]piperazine-1-carboxylate; tert-Butyl 4-[4-(aminomethyl)pyridin-2-yl]piperazine-1-carboxylate; 4-[4-(Aminomethyl)pyridin-2-yl]piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 910036-87-2
• MDL Number: MFCD09787492
• PubChem SID: 162040911
• PubChem CID: 24229512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.677849
• LogD (pH = 7.4): -0.6178613
• Log P: 1.3311079
• Molar Refractivity: 82.8671 cm^3
• Polarizability: 31.684729 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.5-83°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%