3-bromocinnolin-4-ol

• ChemBase ID: 238619
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c(c(c2c(n1)cccc2)O)Br
• Canonical SMILES: Brc1nnc2c(c1O)cccc2
• InChI: InChI=1S/C8H5BrN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12)
• InChIKey: TZRVSTXNTMEAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromocinnolin-4-ol
• IUPAC Traditional name: 3-bromocinnolin-4-ol
• Synonyms: 3-bromocinnolin-4-ol

Database IDs

• MDL Number: MFCD20921550
• PubChem SID: 164294529
• PubChem CID: 12647466

CALCULATED PROPERTIES

• Acid pKa: 7.984637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8204247
• LogD (pH = 7.4): 1.7240732
• Log P: 1.8218398
• Molar Refractivity: 50.2885 cm^3
• Polarizability: 19.502031 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.23

Product Information

• Purity: 95%