5-[(4-bromo-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 242670
• Molecular Formular: C8H6BrN3O3
• Molecular Mass: 272.05554
• Monoisotopic Mass: 270.95925307
• SMILES: c1(noc(c1)Cn1ncc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cnn(c1)Cc1onc(c1)C(=O)O
• InChI: InChI=1S/C8H6BrN3O3/c9-5-2-10-12(3-5)4-6-1-7(8(13)14)11-15-6/h1-3H,4H2,(H,13,14)
• InChIKey: ADAYXFJAXAIJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(4-bromopyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08700531
• PubChem SID: 164298580
• PubChem CID: 23005558

CALCULATED PROPERTIES

• Acid pKa: 3.9098759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37465063
• LogD (pH = 7.4): -1.9865638
• Log P: 1.2223114
• Molar Refractivity: 65.4005 cm^3
• Polarizability: 20.075468 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%