8-bromoquinoline-3-carboxylic acid

• ChemBase ID: 69280
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1cc(cc2cccc(c12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccc2Br
• InChI: InChI=1S/C10H6BrNO2/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h1-5H,(H,13,14)
• InChIKey: QMAXUQVGYIBBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-bromoquinoline-3-carboxylic acid
• Synonyms: 8-Bromo-3-carboxyquinoline; 8-Bromoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 347146-16-1
• MDL Number: MFCD18375331
• PubChem SID: 162035007
• PubChem CID: 17899686

CALCULATED PROPERTIES

• Acid pKa: 3.736371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7822995
• LogD (pH = 7.4): -0.7380343
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.055408 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%