tert-butyl 4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine-1-carboxylate

• ChemBase ID: 66008
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(c[nH]c2c1cccn2)CN1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1c[nH]c2c1cccn2)OC(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-7-20(8-10-21)12-13-11-19-15-14(13)5-4-6-18-15/h4-6,11H,7-10,12H2,1-3H3,(H,18,19)
• InChIKey: VLYSQQLGOQCNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11054205
• PubChem SID: 162031747
• PubChem CID: 49759073

CALCULATED PROPERTIES

• Acid pKa: 15.168957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3138145
• LogD (pH = 7.4): 1.7373909
• Log P: 1.9104589
• Molar Refractivity: 89.2334 cm^3
• Polarizability: 35.084553 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%