6-bromoquinoline-4-carboxylic acid

• ChemBase ID: 287847
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: O=C(c1ccnc2ccc(Br)cc12)O
• Canonical SMILES: Brc1ccc2c(c1)c(ccn2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9/h1-5H,(H,13,14)
• InChIKey: QKZZTVSKZXPJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromoquinoline-4-carboxylic acid
• Synonyms: 6-Bromoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 160233-76-1
• MDL Number: MFCD00681026
• PubChem SID: 180673378
• PubChem CID: 18475628

CALCULATED PROPERTIES

• Acid pKa: 3.5691464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6268446
• LogD (pH = 7.4): -0.7981205
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.049744 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%