6-bromo-1,2-dihydro-1,8-naphthyridin-2-one

• ChemBase ID: 44847
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: [nH]1c(=O)ccc2cc(cnc12)Br
• Canonical SMILES: Brc1cnc2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C8H5BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
• InChIKey: BCEWGGGNOQNYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-dihydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 6-bromo-1H-1,8-naphthyridin-2-one
• Synonyms: 6-Bromo-[1,8]naphthyridin-2(1H)-one; 6-Bromo-2-hydroxy-1,8-naphthyridine; 6-Bromo-1,8-naphthyridin-2-ol; 6-Bromo-1,8-naphthyridin-2(1H)-one; 6-BROMO-1,8-NAPHTHYRIDIN-2(1H)-ONE; 6-溴-1,8-二氮杂萘-2(1H)-酮

Database IDs

• CAS Number: 72754-05-3
• MDL Number: MFCD07781151; MFCD11226504
• PubChem SID: 162049610
• PubChem CID: 12520144

CALCULATED PROPERTIES

• Acid pKa: 12.05897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7425083
• LogD (pH = 7.4): 1.7426689
• Log P: 1.7426801
• Molar Refractivity: 51.0586 cm^3
• Polarizability: 18.160896 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%