1-(3-bromophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 279916
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C11H9BrN2O3/c12-7-2-1-3-8(6-7)14-10(15)5-4-9(13-14)11(16)17/h1-3,6H,4-5H2,(H,16,17)
• InChIKey: QOYPWLUYLQGDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(3-bromophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445066
• PubChem SID: 164335826
• PubChem CID: 16228488

CALCULATED PROPERTIES

• Acid pKa: 2.008416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0215412
• LogD (pH = 7.4): -1.3358625
• Log P: 2.1876817
• Molar Refractivity: 63.4594 cm^3
• Polarizability: 24.243814 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%