2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 278216
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: n1(ncc(c1C)Br)CC(=O)O
• Canonical SMILES: Cc1c(Br)cnn1CC(=O)O
• InChI: InChI=1S/C6H7BrN2O2/c1-4-5(7)2-8-9(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: FQEKYGLAIHOXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-bromo-5-methylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid; (4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 512809-63-1
• MDL Number: MFCD03074362
• PubChem SID: 164334126
• PubChem CID: 3405384

CALCULATED PROPERTIES

• Acid pKa: 2.6733868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0017502
• LogD (pH = 7.4): -2.6617942
• Log P: 0.5329909
• Molar Refractivity: 53.8185 cm^3
• Polarizability: 16.228996 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%