2-(3-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 33851
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(nc(cc1)C)CC(=O)O
• Canonical SMILES: Cc1ccn(n1)CC(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-5-2-3-8(7-5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: JZWDFOAFMVOQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3-methylpyrazol-1-yl)acetic acid
• Synonyms: (3-METHYL-PYRAZOL-1-YL)-ACETIC ACID; (3-Methyl-1H-pyrazol-1-yl)acetic acid; 2-(3-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 180741-30-4
• MDL Number: MFCD03419331
• PubChem SID: 160997158
• PubChem CID: 5012329

CALCULATED PROPERTIES

• Acid pKa: 3.818139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8612427
• LogD (pH = 7.4): -3.3227184
• Log P: -0.37241945
• Molar Refractivity: 45.6375 cm^3
• Polarizability: 13.166423 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.13

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%