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

• ChemBase ID: 286120
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: n1[nH]cc(c1)CCO.Cl
• Canonical SMILES: OCCc1c[nH]nc1.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c8-2-1-5-3-6-7-4-5;/h3-4,8H,1-2H2,(H,6,7);1H
• InChIKey: QXXXARHSHZEOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969109
• PubChem SID: 180671651
• PubChem CID: 44630823

CALCULATED PROPERTIES

• Acid pKa: 15.233936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20141828
• LogD (pH = 7.4): -0.20126078
• Log P: -0.20125875
• Molar Refractivity: 31.3163 cm^3
• Polarizability: 11.378446 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.798

Product Information

• Purity: 95%