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

• ChemBase ID: 33754
• Molecular Formular: C11H11BrN2O3
• Molecular Mass: 299.12064
• Monoisotopic Mass: 297.99530422
• SMILES: n1(nc(c(c1C)Br)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C11H11BrN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
• InChIKey: TXZIGOBIIZTCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid; 5-[4-(Bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-furoic acid; 5-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid

Database IDs

• CAS Number: 306935-28-4
• MDL Number: MFCD00209309
• PubChem SID: 160997061
• PubChem CID: 736773

CALCULATED PROPERTIES

• Acid pKa: 3.2730513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47185093
• LogD (pH = 7.4): -1.5924658
• Log P: 1.450774
• Molar Refractivity: 76.4626 cm^3
• Polarizability: 24.277344 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 208°C; 207-208°C
• Hydrophobicity(logP): 2.541

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%