tert-butyl 2-cyano-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 804591
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1c(nc2CCN(Cc2c1)C(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc2c(n1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-7-6-12-10(9-17)4-5-11(8-15)16-12/h4-5H,6-7,9H2,1-3H3
• InChIKey: FYOTYCXSXHSVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-cyano-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: TERT-BUTYL 2-CYANO-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

Database IDs

• CAS Number: 259809-46-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.908772
• LogD (pH = 7.4): 1.9087737
• Log P: 1.9087737
• Molar Refractivity: 70.2256 cm^3
• Polarizability: 27.179478 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%