tert-butyl 4-{1H-pyrrolo[3,2-b]pyridin-6-yl}piperazine-1-carboxylate

• ChemBase ID: 23852
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(cnc2c(c1)[nH]cc2)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnc2c(c1)[nH]cc2)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)12-10-14-13(18-11-12)4-5-17-14/h4-5,10-11,17H,6-9H2,1-3H3
• InChIKey: IYRPLSBYGVIJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{1H-pyrrolo[3,2-b]pyridin-6-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{1H-pyrrolo[3,2-b]pyridin-6-yl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperazine-1-carboxylate; tert-Butyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-piperazine-1-carboxylate; tert-Butyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1015609-59-2
• MDL Number: MFCD09859117
• PubChem SID: 160987159
• PubChem CID: 24229267

CALCULATED PROPERTIES

• Acid pKa: 14.195615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9684584
• LogD (pH = 7.4): 2.0936103
• Log P: 2.0954943
• Molar Refractivity: 84.7947 cm^3
• Polarizability: 33.52843 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H22N4O2

DETAILS

Sigma Aldrich - ADE000964

Other Notes
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