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

• ChemBase ID: 263924
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: n1(nc(cc1C)C)C(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(n1nc(cc1C)C)C.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-5-4-6(2)10(9-5)7(3)8(11)12;/h4,7H,1-3H3,(H,11,12);1H
• InChIKey: HTXXRWKDFOQRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196203
• PubChem SID: 164319834
• PubChem CID: 45792448

CALCULATED PROPERTIES

• Acid pKa: 3.9886568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.848657
• LogD (pH = 7.4): -2.4448197
• Log P: 0.3368735
• Molar Refractivity: 55.2811 cm^3
• Polarizability: 16.740015 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%