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

• ChemBase ID: 258377
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: n1(nccc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1cccn1.Cl
• InChI: InChI=1S/C5H6N2O2.ClH/c8-5(9)4-7-3-1-2-6-7;/h1-3H,4H2,(H,8,9);1H
• InChIKey: IXQBNHJQEQETFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857802
• PubChem SID: 164314287
• PubChem CID: 43810758

CALCULATED PROPERTIES

• Acid pKa: 3.4928916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1680617
• LogD (pH = 7.4): -3.512637
• Log P: -0.31488192
• Molar Refractivity: 41.046 cm^3
• Polarizability: 11.423698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%