ethyl 2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

• ChemBase ID: 814040
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1(c(nc2CCNCc2c1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2CNCCc2nc1Cl
• InChI: InChI=1S/C11H13ClN2O2/c1-2-16-11(15)8-5-7-6-13-4-3-9(7)14-10(8)12/h5,13H,2-4,6H2,1H3
• InChIKey: BBPDTXPMIRBYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
• Synonyms: ethyl 2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 767260-86-6

CALCULATED PROPERTIES

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2481104
• LogD (pH = 7.4): 0.4198125
• Log P: 1.5681409
• Molar Refractivity: 62.5209 cm^3
• Polarizability: 23.92454 Å^3

PROPERTIES

Product Information

• Purity: 98%