2-[(4-formyl-1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid

• ChemBase ID: 265401
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(c(c(nn1C)C)C=O)SCC(=O)O
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)C
• InChI: InChI=1S/C8H10N2O3S/c1-5-6(3-11)8(10(2)9-5)14-4-7(12)13/h3H,4H2,1-2H3,(H,12,13)
• InChIKey: FVQKIBXHZIAYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-formyl-1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-formyl-2,5-dimethylpyrazol-3-yl)sulfanyl]acetic acid
• Synonyms: 2-[(4-formyl-1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD15209545
• PubChem SID: 164321311
• PubChem CID: 47002393

CALCULATED PROPERTIES

• Acid pKa: 3.435844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9606372
• LogD (pH = 7.4): -3.274282
• Log P: -0.07431663
• Molar Refractivity: 64.3813 cm^3
• Polarizability: 19.929106 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%