2-(3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 13431
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nc(cc1C)C)CC(=O)O
• Canonical SMILES: Cc1cc(nn1CC(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
• InChIKey: JYSWEDYPQJOEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethylpyrazol-1-yl)acetic acid
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)acetic acid; (3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid; 3,5-Dimethyl-1H-pyrazole-1-acetic acid; (3,5-dimethyl-1H-pyrazol-1-yl)acetic acid; (3,5-Dimethyl-pyrazol-1-yl)-acetic acid

Database IDs

• CAS Number: 16034-49-4
• MDL Number: MFCD00297249
• PubChem SID: 160976738
• PubChem CID: 572875

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.9354093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4944267
• LogD (pH = 7.4): -3.051985
• Log P: -0.2844872
• Molar Refractivity: 50.7872 cm^3
• Polarizability: 14.914391 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 186-192 °C; 187 - 189°C
• Partition Coefficient: -0.057
• Hydrophobicity(logP): 0.399

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 732699

Packaging
250 mg in glass bottle