3-bromoquinoline-8-carboxylic acid

• ChemBase ID: 276862
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1(c2ncc(cc2ccc1)Br)C(=O)O
• Canonical SMILES: Brc1cnc2c(c1)cccc2C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-7-4-6-2-1-3-8(10(13)14)9(6)12-5-7/h1-5H,(H,13,14)
• InChIKey: XJAKYYQAYNQGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinoline-8-carboxylic acid
• IUPAC Traditional name: 3-bromoquinoline-8-carboxylic acid
• Synonyms: 3-bromoquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD19382315
• PubChem SID: 164332772
• PubChem CID: 54594385

CALCULATED PROPERTIES

• Acid pKa: 3.2584155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07666316
• LogD (pH = 7.4): -0.9195255
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.05304 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%