2-{[(4-bromo-1H-pyrazol-1-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 283555
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: n1n(cc(c1)Br)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCn1cc(cn1)Br
• InChI: InChI=1S/C6H7BrN2O2S/c7-5-1-8-9(2-5)4-12-3-6(10)11/h1-2H,3-4H2,(H,10,11)
• InChIKey: TXEARZLVBVQGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromo-1H-pyrazol-1-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-bromopyrazol-1-yl)methyl]sulfanyl}acetic acid
• Synonyms: 2-{[(4-bromo-1H-pyrazol-1-yl)methyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD05862135
• PubChem SID: 180669086
• PubChem CID: 19576735

CALCULATED PROPERTIES

• Acid pKa: 2.833285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.594415
• LogD (pH = 7.4): -2.4589756
• Log P: 0.9091006
• Molar Refractivity: 60.883 cm^3
• Polarizability: 19.336414 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%