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

• ChemBase ID: 37467
• Molecular Formular: C8H10BrN3O2S
• Molecular Mass: 292.1529
• Monoisotopic Mass: 290.96770958
• SMILES: n1(ncc(c1)Br)CC1SCC(N1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)Cn1cc(cn1)Br
• InChI: InChI=1S/C8H10BrN3O2S/c9-5-1-10-12(2-5)3-7-11-6(4-15-7)8(13)14/h1-2,6-7,11H,3-4H2,(H,13,14)
• InChIKey: QCYBQYDULGXECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028158
• PubChem SID: 161000774
• PubChem CID: 25220530

CALCULATED PROPERTIES

• Acid pKa: 2.0026073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4207782
• LogD (pH = 7.4): -2.0501037
• Log P: -1.3979706
• Molar Refractivity: 71.274 cm^3
• Polarizability: 23.68576 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false