2-(5-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 33850
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(CC(=O)O)nccc1C
• Canonical SMILES: OC(=O)Cn1nccc1C
• InChI: InChI=1S/C6H8N2O2/c1-5-2-3-7-8(5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: ZRXVSPAUYVSVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (5-methylpyrazol-1-yl)acetic acid
• Synonyms: 2-(5-methyl-1H-pyrazol-1-yl)acetic acid; (5-Methyl-1H-pyrazol-1-yl)acetic acid; (5-METHYL-PYRAZOL-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 180741-44-0
• MDL Number: MFCD03419599
• PubChem SID: 160997157
• PubChem CID: 7018400

CALCULATED PROPERTIES

• Acid pKa: 3.7295113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7665496
• LogD (pH = 7.4): -3.245097
• Log P: -0.13724782
• Molar Refractivity: 46.1957 cm^3
• Polarizability: 13.167669 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%