3-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 813874
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(cnc2CCNCc2c1)OC
• Canonical SMILES: COc1cnc2c(c1)CNCC2
• InChI: InChI=1S/C9H12N2O/c1-12-8-4-7-5-10-3-2-9(7)11-6-8/h4,6,10H,2-3,5H2,1H3
• InChIKey: ZCVBKYJYYWMISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-84-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.688072
• LogD (pH = 7.4): -1.078471
• Log P: 0.22596288
• Molar Refractivity: 46.3441 cm^3
• Polarizability: 18.186289 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%