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

• ChemBase ID: 271516
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: n1[nH]c(CC(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)Cc1ccn[nH]1.Cl
• InChI: InChI=1S/C5H6N2O2.ClH/c8-5(9)3-4-1-2-6-7-4;/h1-2H,3H2,(H,6,7)(H,8,9);1H
• InChIKey: FQUYXVPCCKSSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-5-yl)acetic acid hydrochloride
• IUPAC Traditional name: 2H-pyrazol-3-ylacetic acid hydrochloride
• Synonyms: 2-(1H-pyrazol-5-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17977140
• PubChem SID: 164327426
• PubChem CID: 13512450

CALCULATED PROPERTIES

• Acid pKa: 3.6708121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0317535
• LogD (pH = 7.4): -3.4971442
• Log P: -0.32450002
• Molar Refractivity: 30.9305 cm^3
• Polarizability: 11.422381 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.487

Product Information

• Purity: 95%