tert-butyl 4-{5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl}piperazine-1-carboxylate

• ChemBase ID: 23881
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: c1(cnc2c(c1N1CCN(CC1)C(=O)OC(C)(C)C)cc[nH]2)Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1c(Cl)cnc2c1cc[nH]2)OC(C)(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-11-4-5-18-14(11)19-10-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,18,19)
• InChIKey: FEWUCEHHFRLIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1020056-91-0
• MDL Number: MFCD09965901
• PubChem SID: 160987188
• PubChem CID: 26076434

CALCULATED PROPERTIES

• Acid pKa: 14.503911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1595948
• LogD (pH = 7.4): 2.665339
• Log P: 2.6811507
• Molar Refractivity: 89.9241 cm^3
• Polarizability: 34.756943 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): C16H21ClN4O2

DETAILS

Sigma Aldrich - ADE001000

Other Notes
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