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

• ChemBase ID: 815414
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(cnc2CCN(Cc2c1)C(=O)OC(C)(C)C)O
• Canonical SMILES: Oc1cnc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-5-4-11-9(8-15)6-10(16)7-14-11/h6-7,16H,4-5,8H2,1-3H3
• InChIKey: KGHGKHAUTOHDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 625098-86-4

CALCULATED PROPERTIES

• Acid pKa: 8.525894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3328325
• LogD (pH = 7.4): 1.3320941
• Log P: 1.3632619
• Molar Refractivity: 66.8569 cm^3
• Polarizability: 25.959272 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%