8-bromoquinoline-2-carboxylic acid

• ChemBase ID: 289159
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: OC(=O)c1nc2c(cccc2Br)cc1
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C10H6BrNO2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,(H,13,14)
• InChIKey: IESLHWGCIUORPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-bromoquinoline-2-carboxylic acid
• Synonyms: 8-Bromoquinoline-2-carboxylic acid

Database IDs

• CAS Number: 914208-15-4
• MDL Number: MFCD08690747
• PubChem SID: 180674690
• PubChem CID: 33695905

CALCULATED PROPERTIES

• Acid pKa: 3.9031336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1131351
• LogD (pH = 7.4): -0.37337074
• Log P: 2.9430864
• Molar Refractivity: 54.4863 cm^3
• Polarizability: 22.060444 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%