5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine

• ChemBase ID: 178301
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: C1NCc2c(C1)c(ncc2)N
• Canonical SMILES: Nc1nccc2c1CCNC2
• InChI: InChI=1S/C8H11N3/c9-8-7-2-3-10-5-6(7)1-4-11-8/h1,4,10H,2-3,5H2,(H2,9,11)
• InChIKey: ZLWGOPUDEVCLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
• IUPAC Traditional name: 5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
• Synonyms: 5,6,7,8-Tetrahydro-[2,6]naphthyridin-1-amine; 5,6,7,8-Tetrahydro-2,6-naphthyridin-1-amine

Database IDs

• CAS Number: 601515-40-6
• PubChem SID: 164234211
• PubChem CID: 22335284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0456762
• LogD (pH = 7.4): -1.5530663
• Log P: 0.1193423
• Molar Refractivity: 45.4726 cm^3
• Polarizability: 16.808596 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T294130

Used in the synthesis of substituted 2-amino-4-quinazolinones via (ortho-fluorobenzoyl)guanidines.

REFERENCES

• Deetz, M., et al.: Tetrahedron Lett., 42, 1851 (2001)