tert-butyl 4-(5,6-dichloropyridine-3-amido)piperidine-1-carboxylate

• ChemBase ID: 54881
• Molecular Formular: C16H21Cl2N3O3
• Molecular Mass: 374.26224
• Monoisotopic Mass: 373.09599691
• SMILES: C(=O)(N1CCC(NC(=O)c2cc(c(nc2)Cl)Cl)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cnc(c(c1)Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H21Cl2N3O3/c1-16(2,3)24-15(23)21-6-4-11(5-7-21)20-14(22)10-8-12(17)13(18)19-9-10/h8-9,11H,4-7H2,1-3H3,(H,20,22)
• InChIKey: AEUPCTXWUCBCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5,6-dichloropyridine-3-amido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5,6-dichloropyridine-3-amido)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(5,6-dichloropyridine-3-amido)piperidine-1-carboxylate; tert-Butyl 4-(5,6-dichloropyridine-3-amido)-piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18904320
• PubChem SID: 162059644
• PubChem CID: 56773417

CALCULATED PROPERTIES

• Acid pKa: 13.580807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1851072
• LogD (pH = 7.4): 2.1851072
• Log P: 2.1851075
• Molar Refractivity: 93.6986 cm^3
• Polarizability: 35.8368 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 202 °C; 201-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%