tert-butyl 3-cyano-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 271939
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(c(=O)[nH]c2c(c1)CN(C(=O)OC(C)(C)C)CC2)C#N
• Canonical SMILES: N#Cc1cc2CN(CCc2[nH]c1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)6-9(7-15)12(18)16-11/h6H,4-5,8H2,1-3H3,(H,16,18)
• InChIKey: GURJTENIGRHGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyano-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-butyl 3-cyano-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

Database IDs

• MDL Number: MFCD18089459
• PubChem SID: 164327849
• PubChem CID: 50986433

CALCULATED PROPERTIES

• Acid pKa: 7.226626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12675579
• LogD (pH = 7.4): -0.19422674
• Log P: 0.13390185
• Molar Refractivity: 74.5497 cm^3
• Polarizability: 27.583366 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%