7-bromoquinoline-2-carboxylic acid

• ChemBase ID: 70996
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: n1c(ccc2ccc(cc12)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)nc(cc2)C(=O)O
• InChI: InChI=1S/C10H6BrNO2/c11-7-3-1-6-2-4-8(10(13)14)12-9(6)5-7/h1-5H,(H,13,14)
• InChIKey: PLRDUYBIGUGOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinoline-2-carboxylic acid
• IUPAC Traditional name: 7-bromoquinoline-2-carboxylic acid
• Synonyms: 7-Bromoquinoline-2-carboxylic acid

Database IDs

• CAS Number: 1057217-63-6
• MDL Number: MFCD11108693
• PubChem SID: 162036704
• PubChem CID: 33746352

CALCULATED PROPERTIES

• Acid pKa: 0.9486813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1150457
• LogD (pH = 7.4): -0.36823538
• Log P: 2.9430864
• Molar Refractivity: 54.4863 cm^3
• Polarizability: 22.052454 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%