3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 31326
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1n(cc(c1C)CCC(=O)O)C
• Canonical SMILES: Cc1nn(cc1CCC(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6-7(3-4-8(11)12)5-10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: CMOMJMNYQSUZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dimethylpyrazol-4-yl)propanoic acid
• Synonyms: 3-(1,3-Dimethyl-1H-pyrazol-4-yl)-propionic acid; 3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD04970955
• PubChem SID: 160994633
• PubChem CID: 19621371

CALCULATED PROPERTIES

• Acid pKa: 4.2311654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7213022
• LogD (pH = 7.4): -2.4294662
• Log P: 0.35575634
• Molar Refractivity: 55.4615 cm^3
• Polarizability: 16.737623 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.0070

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%