7-bromoquinoline-3-carboxylic acid

• ChemBase ID: 87856
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1cc(cc2ccc(cc12)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)ncc(c2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-8-2-1-6-3-7(10(13)14)5-12-9(6)4-8/h1-5H,(H,13,14)
• InChIKey: SNZFKPMLLXPGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-bromoquinoline-3-carboxylic acid
• Synonyms: 7-Bromoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 892874-34-9
• MDL Number: MFCD08437554
• PubChem SID: 162074896
• PubChem CID: 17039591

CALCULATED PROPERTIES

• Acid pKa: 3.7735007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7934254
• LogD (pH = 7.4): -0.7330056
• Log P: 2.42687
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.047363 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%