8-bromo-1,6-naphthyridine-2-carboxylic acid

• ChemBase ID: 12252
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: n1c(ccc2cncc(c12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(Br)cnc2
• InChI: InChI=1S/C9H5BrN2O2/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6/h1-4H,(H,13,14)
• InChIKey: ISJKXVUODLFGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,6-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 8-bromo-1,6-naphthyridine-2-carboxylic acid
• Synonyms: 8-Bromo-1,6-naphthyridine-2-carboxylic acid

Database IDs

• CAS Number: 197507-55-4
• MDL Number: MFCD04037919
• PubChem SID: 160975559
• PubChem CID: 2761050

CALCULATED PROPERTIES

• Acid pKa: 3.649846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15884776
• LogD (pH = 7.4): -1.6134114
• Log P: 1.5238465
• Molar Refractivity: 52.3294 cm^3
• Polarizability: 21.240963 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220°C(dec); 220(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%