tert-butyl 3-formyl-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 813873
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(cnc2CCN(Cc2c1)C(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-5-4-12-11(8-16)6-10(9-17)7-15-12/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: DDCUGHWECBIARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-butyl 3-formyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

Database IDs

• CAS Number: 1196147-67-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.377978
• LogD (pH = 7.4): 1.3793125
• Log P: 1.3793296
• Molar Refractivity: 71.46 cm^3
• Polarizability: 27.246887 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%