2-(3-amino-4-methyl-1H-pyrazol-1-yl)ethan-1-ol hydrochloride

• ChemBase ID: 273948
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(c(cn1CCO)C)N.Cl
• Canonical SMILES: OCCn1cc(c(n1)N)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-5-4-9(2-3-10)8-6(5)7;/h4,10H,2-3H2,1H3,(H2,7,8);1H
• InChIKey: KIGHCEJNLNBASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-methyl-1H-pyrazol-1-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(3-amino-4-methylpyrazol-1-yl)ethanol hydrochloride
• Synonyms: 2-(3-amino-4-methyl-1H-pyrazol-1-yl)ethanol hydrochloride

Database IDs

• MDL Number: MFCD18785584
• PubChem SID: 164329858
• PubChem CID: 54592984

CALCULATED PROPERTIES

• Acid pKa: 15.407115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.016325705
• LogD (pH = 7.4): -0.0101228375
• Log P: -0.010043173
• Molar Refractivity: 51.3088 cm^3
• Polarizability: 14.282328 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.826

Product Information

• Purity: 95%