5-bromoquinoline-2-carboxylic acid

• ChemBase ID: 70687
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1c(ccc2c(cccc12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)cccc2Br
• InChI: InChI=1S/C10H6BrNO2/c11-7-2-1-3-8-6(7)4-5-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: JEOYZEDYEKDXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinoline-2-carboxylic acid
• IUPAC Traditional name: 5-bromoquinoline-2-carboxylic acid
• Synonyms: 5-Bromoquinoline-2-carboxylic acid

Database IDs

• CAS Number: 1017412-53-1
• MDL Number: MFCD09881345
• PubChem SID: 162036400
• PubChem CID: 24271791

CALCULATED PROPERTIES

• Acid pKa: 0.90894926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0709863
• LogD (pH = 7.4): -0.3848786
• Log P: 2.9430864
• Molar Refractivity: 54.4863 cm^3
• Polarizability: 22.05577 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%