6-bromoquinoline-8-carboxylic acid

• ChemBase ID: 257096
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1(c2c(cc(c1)Br)cccn2)C(=O)O
• Canonical SMILES: Brc1cc2cccnc2c(c1)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-7-4-6-2-1-3-12-9(6)8(5-7)10(13)14/h1-5H,(H,13,14)
• InChIKey: IPABRQMUPPNSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-8-carboxylic acid
• IUPAC Traditional name: 6-bromoquinoline-8-carboxylic acid
• Synonyms: 6-bromoquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD02752434
• PubChem SID: 164313006
• PubChem CID: 150121

CALCULATED PROPERTIES

• Acid pKa: 0.7924359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.017289301
• LogD (pH = 7.4): -0.9259068
• Log P: 1.639915
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.04845 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%