5-methoxy-1,2,3,4-tetrahydro-2,6-naphthyridine

• ChemBase ID: 813753
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C1NCc2ccnc(c2C1)OC
• Canonical SMILES: COc1nccc2c1CCNC2
• InChI: InChI=1S/C9H12N2O/c1-12-9-8-3-4-10-6-7(8)2-5-11-9/h2,5,10H,3-4,6H2,1H3
• InChIKey: PWOBLYJANXSUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydro-2,6-naphthyridine
• IUPAC Traditional name: 1-methoxy-5,6,7,8-tetrahydro-2,6-naphthyridine
• Synonyms: 5-methoxy-1,2,3,4-tetrahydro-2,6-naphthyridine

Database IDs

• CAS Number: 1060816-48-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2032259
• LogD (pH = 7.4): -0.6718967
• Log P: 0.79059696
• Molar Refractivity: 47.2354 cm^3
• Polarizability: 18.18977 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%