3-amino-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one

• ChemBase ID: 801260
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(cnc2CCNC(=O)c2c1)N
• Canonical SMILES: Nc1cc2C(=O)NCCc2nc1
• InChI: InChI=1S/C8H9N3O/c9-5-3-6-7(11-4-5)1-2-10-8(6)12/h3-4H,1-2,9H2,(H,10,12)
• InChIKey: UGDDYHDRIZJCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6,7,8-tetrahydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 3-amino-7,8-dihydro-6H-1,6-naphthyridin-5-one
• Synonyms: 3-AMINO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE

Database IDs

• CAS Number: 301666-80-8

CALCULATED PROPERTIES

• Acid pKa: 13.767393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93384445
• LogD (pH = 7.4): -0.92938167
• Log P: -0.92932427
• Molar Refractivity: 45.3084 cm^3
• Polarizability: 16.382051 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%