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

• ChemBase ID: 53218
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(ccc2c(n1)CCN(C2)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(n2)Cl)OC(C)(C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10/h4-5H,6-8H2,1-3H3
• InChIKey: LPZHKCVGWZFNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-Butyl 2-chloro-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

Database IDs

• CAS Number: 1151665-15-4
• MDL Number: MFCD10565958
• PubChem SID: 162057981
• PubChem CID: 46835755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4910467
• LogD (pH = 7.4): 2.491049
• Log P: 2.491049
• Molar Refractivity: 70.7421 cm^3
• Polarizability: 27.290693 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%