7-amino-1,2-dihydro-1,8-naphthyridin-2-one

• ChemBase ID: 117231
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c12[nH]c(=O)ccc2ccc(n1)N
• Canonical SMILES: Nc1ccc2c(n1)[nH]c(=O)cc2
• InChI: InChI=1S/C8H7N3O/c9-6-3-1-5-2-4-7(12)11-8(5)10-6/h1-4H,(H3,9,10,11,12)
• InChIKey: NSPQTGOJGZXAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2-dihydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-1H-1,8-naphthyridin-2-one
• Synonyms: 7-Amino-1H-[1,8]naphthyridin-2-one; 7-amino-1,8-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 1931-44-8
• MDL Number: MFCD08461729; MFCD09743308
• PubChem SID: 162102445
• PubChem CID: 5464536

CALCULATED PROPERTIES

• Acid pKa: 12.030962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43733987
• LogD (pH = 7.4): 0.73392004
• Log P: 0.73945904
• Molar Refractivity: 48.4497 cm^3
• Polarizability: 16.406923 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.552

Product Information

• Purity: 95+%