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

• ChemBase ID: 800505
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(cnc2CN(CCc2c1)C(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-5-4-11-6-10(9-17)7-15-12(11)8-16/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: LXXZGXRYDBHDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4303105
• LogD (pH = 7.4): 1.4309696
• Log P: 1.4309781
• Molar Refractivity: 71.5156 cm^3
• Polarizability: 27.247223 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%