7-chloro-1,2,3,4-tetrahydro-1,8-naphthyridin-4-one

• ChemBase ID: 294884
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: Clc1ccc2C(=O)CCNc2n1
• Canonical SMILES: Clc1ccc2c(n1)NCCC2=O
• InChI: InChI=1S/C8H7ClN2O/c9-7-2-1-5-6(12)3-4-10-8(5)11-7/h1-2H,3-4H2,(H,10,11)
• InChIKey: CUDIJCORCZREIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydro-1,8-naphthyridin-4-one
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1H-1,8-naphthyridin-4-one
• Synonyms: 7-Chloro-2,3-dihydro-1,8-naphthyridin-4(1H)-one

Database IDs

• CAS Number: 76629-10-2
• MDL Number: MFCD09834137
• PubChem SID: 180680415
• PubChem CID: 12619150

CALCULATED PROPERTIES

• Acid pKa: 10.922215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7929724
• LogD (pH = 7.4): 1.7928953
• Log P: 1.7930201
• Molar Refractivity: 48.8176 cm^3
• Polarizability: 17.404001 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%