8-bromoquinoline-3-carboxylic acid hydrate

• ChemBase ID: 293335
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: O=C(c1cc2cccc(Br)c2nc1)O.O
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccc2Br.O
• InChI: InChI=1S/C10H6BrNO2.H2O/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8;/h1-5H,(H,13,14);1H2
• InChIKey: BPHSKRGVFUAODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-3-carboxylic acid hydrate
• IUPAC Traditional name: 8-bromoquinoline-3-carboxylic acid hydrate
• Synonyms: 8-Bromoquinoline-3-carboxylic acid hydrate

Database IDs

• PubChem SID: 180678866
• PubChem CID: 71710960

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

Product Information

• Purity: 95+%