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

• ChemBase ID: 279516
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(c(nc2c(c1)CN(CC2)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2CN(C)CCc2nc1N
• InChI: InChI=1S/C12H17N3O2/c1-3-17-12(16)9-6-8-7-15(2)5-4-10(8)14-11(9)13/h6H,3-5,7H2,1-2H3,(H2,13,14)
• InChIKey: LJFWISFXVYDNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
• Synonyms: ethyl 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD18257056
• PubChem SID: 164335426
• PubChem CID: 54595310

CALCULATED PROPERTIES

• Acid pKa: 18.960026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5514885
• LogD (pH = 7.4): 0.14042039
• Log P: 1.5424986
• Molar Refractivity: 66.9634 cm^3
• Polarizability: 24.926676 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%