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

• ChemBase ID: 271281
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1n(ccc1N)CCO
• Canonical SMILES: Nc1ccn(n1)CCO
• InChI: InChI=1S/C5H9N3O/c6-5-1-2-8(7-5)3-4-9/h1-2,9H,3-4H2,(H2,6,7)
• InChIKey: QGJIESRUALRBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)ethanol
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)ethan-1-ol; 2-(3-Amino-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 84407-13-6
• MDL Number: MFCD12149344
• PubChem SID: 164327191
• PubChem CID: 21279853

CALCULATED PROPERTIES

• Acid pKa: 15.404662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.52968913
• LogD (pH = 7.4): -0.5235435
• Log P: -0.52346456
• Molar Refractivity: 46.2676 cm^3
• Polarizability: 12.52769 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): -1.22

Product Information

• Purity: 95%; 95+%; 97%