2-(1H-pyrazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 257683
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: n1(C(C(=O)O)C)nccc1.Cl
• Canonical SMILES: OC(=O)C(n1cccn1)C.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-5(6(9)10)8-4-2-3-7-8;/h2-5H,1H3,(H,9,10);1H
• InChIKey: BEYHZPBLBXWJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(pyrazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(1H-pyrazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505519
• PubChem SID: 164313593
• PubChem CID: 42937510

CALCULATED PROPERTIES

• Acid pKa: 3.616696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4614676
• LogD (pH = 7.4): -2.900052
• Log P: 0.2994033
• Molar Refractivity: 45.5399 cm^3
• Polarizability: 13.240941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%