2-(5-amino-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 68071
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1(nccc1N)CCO
• Canonical SMILES: OCCn1nccc1N
• InChI: InChI=1S/C5H9N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,9H,3-4,6H2
• InChIKey: IHQRJCVJAUKIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-aminopyrazol-1-yl)ethanol
• Synonyms: 5-Amino-1-(2-hydroxyethyl)pyrazole

Database IDs

• CAS Number: 73616-27-0
• MDL Number: MFCD08063809
• PubChem SID: 162033803
• PubChem CID: 320281

CALCULATED PROPERTIES

• Acid pKa: 15.392223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0322096
• LogD (pH = 7.4): -1.0286763
• Log P: -1.0286311
• Molar Refractivity: 45.2074 cm^3
• Polarizability: 12.533239 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%