2-(4-amino-1H-pyrazol-1-yl)ethan-1-ol hydrochloride

• ChemBase ID: 262355
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1n(cc(c1)N)CCO.Cl
• Canonical SMILES: Nc1cn(nc1)CCO.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c6-5-3-7-8(4-5)1-2-9;/h3-4,9H,1-2,6H2;1H
• InChIKey: XFVPWSAKMRSSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)ethanol hydrochloride
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD12913142
• PubChem SID: 164318265
• PubChem CID: 45792040

CALCULATED PROPERTIES

• Acid pKa: 15.404365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1179594
• LogD (pH = 7.4): -1.1179225
• Log P: -1.1179221
• Molar Refractivity: 45.9541 cm^3
• Polarizability: 12.535356 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.22

Product Information

• Purity: 95%