2-[(trimethyl-1H-pyrazol-4-yl)oxy]acetic acid

• ChemBase ID: 237728
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: c1(c(n(nc1C)C)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H12N2O3/c1-5-8(13-4-7(11)12)6(2)10(3)9-5/h4H2,1-3H3,(H,11,12)
• InChIKey: IUNGSZMPNLRHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trimethyl-1H-pyrazol-4-yl)oxy]acetic acid
• IUPAC Traditional name: [(trimethylpyrazol-4-yl)oxy]acetic acid
• Synonyms: 2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD20825190
• PubChem SID: 164293638
• PubChem CID: 65556961

CALCULATED PROPERTIES

• Acid pKa: 3.5217094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.990398
• LogD (pH = 7.4): -3.3380556
• Log P: -0.19405562
• Molar Refractivity: 57.2504 cm^3
• Polarizability: 17.398048 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%